 Entering Gaussian System, Link 0=g16
 Input=10_L-serine_conformer02_STD_wB97XD_def2SVPD.in
 Output=10_L-serine_conformer02_STD_wB97XD_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/Gau-17265.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     17270.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                13-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=10_L-serine_conformer02_STD_wB97XD_def2SVPD
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Fri Aug 13 10:47:05 2021, MaxMem=  5368709120 cpu:               1.0 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "10_L-serine_conformer02_STD_wB97XD_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -1.484901000000     -0.302102000000      0.506335000000
  C                                                -0.174290000000      0.470913000000      0.629509000000
  C                                                 0.994437000000     -0.392531000000      0.118480000000
  O                                                 1.968436000000      0.308886000000     -0.463036000000
  O                                                -1.787467000000     -0.569740000000     -0.856846000000
  N                                                -0.159010000000      1.757486000000     -0.072339000000
  O                                                 1.028452000000     -1.588853000000      0.241131000000
  H                                                 0.031855000000      0.652391000000      1.689135000000
  H                                                -1.427808000000     -1.222323000000      1.090638000000
  H                                                -2.303403000000      0.307977000000      0.891228000000
  H                                                 1.632660000000      1.234261000000     -0.497983000000
  H                                                -0.712360000000      1.685398000000     -0.921087000000
  H                                                -0.544717000000      2.501175000000      0.493903000000
  H                                                -1.250000000000     -1.321307000000     -1.135405000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          16          16          14          16           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  15.9949146  15.9949146  14.0030740  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           2           0           1           1           1
 AtZEff=   3.6000000   3.6000000   3.6000000   5.6000000   5.6000000   4.5500000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   8.0000000   8.0000000   7.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               1.2 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.484901   -0.302102    0.506335
      2          6           0       -0.174290    0.470913    0.629509
      3          6           0        0.994437   -0.392531    0.118480
      4          8           0        1.968436    0.308886   -0.463036
      5          8           0       -1.787467   -0.569740   -0.856846
      6          7           0       -0.159010    1.757486   -0.072339
      7          8           0        1.028452   -1.588853    0.241131
      8          1           0        0.031855    0.652391    1.689135
      9          1           0       -1.427808   -1.222323    1.090638
     10          1           0       -2.303403    0.307977    0.891228
     11          1           0        1.632660    1.234261   -0.497983
     12          1           0       -0.712360    1.685398   -0.921087
     13          1           0       -0.544717    2.501175    0.493903
     14          1           0       -1.250000   -1.321307   -1.135405
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526573   0.000000
     3  C    2.511120   1.540328   0.000000
     4  O    3.638478   2.410639   1.333724   0.000000
     5  O    1.421773   2.427869   2.953245   3.877354   0.000000
     6  N    2.516894   1.465638   2.447330   2.603289   2.946745
     7  O    2.836019   2.416622   1.203074   2.231778   3.189599
     8  H    2.147236   1.094640   2.117872   2.915507   3.359398
     9  H    1.091548   2.156617   2.738780   4.036456   2.085165
    10  H    1.091002   2.151318   3.458844   4.481366   2.022953
    11  H    3.617769   2.262522   1.853054   0.985031   3.883358
    12  H    2.566030   2.041774   2.882992   3.048157   2.499126
    13  H    2.956766   2.068228   3.299011   3.469553   3.577635
    14  H    1.946604   2.735713   2.733560   3.669869   0.965049
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.564592   0.000000
     8  H    2.088170   2.848350   0.000000
     9  H    3.441166   2.624732   2.450177   0.000000
    10  H    2.761876   3.888682   2.491728   1.774331   0.000000
    11  H    1.914424   2.980156   2.772117   4.233791   4.275570
    12  H    1.015759   3.886116   2.904173   3.607457   2.777263
    13  H    1.011174   4.389429   2.275745   3.873032   2.839183
    14  H    3.435016   2.675402   3.676501   2.235326   2.805613
                   11         12         13         14
    11  H    0.000000
    12  H    2.425213   0.000000
    13  H    2.707375   1.641887   0.000000
    14  H    3.904736   3.061905   4.214669   0.000000
 Stoichiometry    C3H7NO3
 Framework group  C1[X(C3H7NO3)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.88D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.484901   -0.302102    0.506335
      2          6           0       -0.174290    0.470913    0.629509
      3          6           0        0.994437   -0.392531    0.118480
      4          8           0        1.968436    0.308886   -0.463036
      5          8           0       -1.787467   -0.569740   -0.856846
      6          7           0       -0.159010    1.757486   -0.072339
      7          8           0        1.028452   -1.588853    0.241131
      8          1           0        0.031855    0.652391    1.689135
      9          1           0       -1.427808   -1.222323    1.090638
     10          1           0       -2.303403    0.307977    0.891228
     11          1           0        1.632660    1.234261   -0.497983
     12          1           0       -0.712360    1.685398   -0.921087
     13          1           0       -0.544717    2.501175    0.493903
     14          1           0       -1.250000   -1.321307   -1.135405
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           3.5618822           2.3721173           1.7326355
 Leave Link  202 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      2      3
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4      5      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   219 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   303 primitive gaussians,   219 cartesian basis functions
    28 alpha electrons       28 beta electrons
       nuclear repulsion energy       328.9801627738 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0068911823 Hartrees.
 Nuclear repulsion after empirical dispersion term =      328.9732715915 Hartrees.
 Leave Link  301 at Fri Aug 13 10:47:07 2021, MaxMem=  5368709120 cpu:               7.1 elap:               1.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   205 RedAO= T EigKep=  4.70D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   219   219   219   219   219 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               2.4 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "10_L-serine_conformer02_STD_wB97XD_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000   -0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               1.8 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368609234 LenY=  5368560832
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -398.577012379703    
 DIIS: error= 4.28D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -398.577012379703     IErMin= 1 ErrMin= 4.28D-03
 ErrMax= 4.28D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 1.26D-02
 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.28D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.418 Goal=   None    Shift=    0.000
 GapD=    0.418 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.13D-03 MaxDP=1.01D-01              OVMax= 1.50D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.12D-03    CP:  9.91D-01
 E= -398.587274527272     Delta-E=       -0.010262147569 Rises=F Damp=F
 DIIS: error= 8.60D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -398.587274527272     IErMin= 2 ErrMin= 8.60D-04
 ErrMax= 8.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 1.26D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.60D-03
 Coeff-Com:  0.896D-02 0.991D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.888D-02 0.991D+00
 Gap=     0.415 Goal=   None    Shift=    0.000
 RMSDP=7.25D-04 MaxDP=2.24D-02 DE=-1.03D-02 OVMax= 7.06D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.48D-04    CP:  9.87D-01  1.14D+00
 E= -398.587621904677     Delta-E=       -0.000347377405 Rises=F Damp=F
 DIIS: error= 7.59D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -398.587621904677     IErMin= 3 ErrMin= 7.59D-04
 ErrMax= 7.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-04 BMatP= 5.35D-04
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.59D-03
 Coeff-Com: -0.510D-01 0.491D+00 0.560D+00
 Coeff-En:   0.000D+00 0.181D+00 0.819D+00
 Coeff:     -0.506D-01 0.488D+00 0.562D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=3.88D-03 DE=-3.47D-04 OVMax= 2.59D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.72D-05    CP:  9.86D-01  1.16D+00  9.88D-01
 E= -398.587933850019     Delta-E=       -0.000311945342 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -398.587933850019     IErMin= 4 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 4.61D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com: -0.166D-01 0.945D-01 0.162D+00 0.760D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.166D-01 0.944D-01 0.162D+00 0.760D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=6.30D-05 MaxDP=2.68D-03 DE=-3.12D-04 OVMax= 7.09D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.47D-05    CP:  9.85D-01  1.17D+00  1.07D+00  1.10D+00
 E= -398.587943906258     Delta-E=       -0.000010056239 Rises=F Damp=F
 DIIS: error= 4.40D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -398.587943906258     IErMin= 5 ErrMin= 4.40D-05
 ErrMax= 4.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-02-0.391D-01-0.375D-01 0.250D+00 0.824D+00
 Coeff:      0.213D-02-0.391D-01-0.375D-01 0.250D+00 0.824D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=2.32D-05 MaxDP=8.71D-04 DE=-1.01D-05 OVMax= 3.92D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  9.85D-01  1.17D+00  1.10D+00  1.17D+00  1.03D+00
 E= -398.587945792465     Delta-E=       -0.000001886207 Rises=F Damp=F
 DIIS: error= 9.20D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -398.587945792465     IErMin= 6 ErrMin= 9.20D-06
 ErrMax= 9.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 1.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-02-0.156D-01-0.174D-01 0.449D-01 0.241D+00 0.746D+00
 Coeff:      0.128D-02-0.156D-01-0.174D-01 0.449D-01 0.241D+00 0.746D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=5.13D-06 MaxDP=3.30D-04 DE=-1.89D-06 OVMax= 1.21D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.44D-06    CP:  9.85D-01  1.17D+00  1.11D+00  1.18D+00  1.08D+00
                    CP:  1.15D+00
 E= -398.587945877651     Delta-E=       -0.000000085186 Rises=F Damp=F
 DIIS: error= 6.50D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -398.587945877651     IErMin= 7 ErrMin= 6.50D-06
 ErrMax= 6.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 7.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-03-0.103D-02-0.169D-02-0.183D-01-0.181D-01 0.338D+00
 Coeff-Com:  0.701D+00
 Coeff:      0.244D-03-0.103D-02-0.169D-02-0.183D-01-0.181D-01 0.338D+00
 Coeff:      0.701D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=2.10D-06 MaxDP=1.43D-04 DE=-8.52D-08 OVMax= 7.01D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  9.85D-01  1.17D+00  1.11D+00  1.18D+00  1.10D+00
                    CP:  1.26D+00  1.17D+00
 E= -398.587945901369     Delta-E=       -0.000000023718 Rises=F Damp=F
 DIIS: error= 3.27D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -398.587945901369     IErMin= 8 ErrMin= 3.27D-06
 ErrMax= 3.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 2.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.921D-04 0.210D-02 0.226D-02-0.159D-01-0.477D-01 0.205D-01
 Coeff-Com:  0.320D+00 0.719D+00
 Coeff:     -0.921D-04 0.210D-02 0.226D-02-0.159D-01-0.477D-01 0.205D-01
 Coeff:      0.320D+00 0.719D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=9.16D-05 DE=-2.37D-08 OVMax= 2.81D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.60D-07    CP:  9.85D-01  1.17D+00  1.11D+00  1.18D+00  1.11D+00
                    CP:  1.31D+00  1.33D+00  1.19D+00
 E= -398.587945905182     Delta-E=       -0.000000003813 Rises=F Damp=F
 DIIS: error= 6.42D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -398.587945905182     IErMin= 9 ErrMin= 6.42D-07
 ErrMax= 6.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 3.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.582D-04 0.914D-03 0.104D-02-0.474D-02-0.170D-01-0.281D-01
 Coeff-Com:  0.609D-01 0.280D+00 0.707D+00
 Coeff:     -0.582D-04 0.914D-03 0.104D-02-0.474D-02-0.170D-01-0.281D-01
 Coeff:      0.609D-01 0.280D+00 0.707D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=4.50D-07 MaxDP=4.34D-05 DE=-3.81D-09 OVMax= 9.08D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  9.85D-01  1.17D+00  1.11D+00  1.18D+00  1.12D+00
                    CP:  1.32D+00  1.40D+00  1.34D+00  1.24D+00
 E= -398.587945905545     Delta-E=       -0.000000000363 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -398.587945905545     IErMin=10 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 2.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-04 0.547D-04 0.596D-04 0.461D-03 0.453D-03-0.129D-01
 Coeff-Com: -0.202D-01-0.377D-02 0.239D+00 0.797D+00
 Coeff:     -0.101D-04 0.547D-04 0.596D-04 0.461D-03 0.453D-03-0.129D-01
 Coeff:     -0.202D-01-0.377D-02 0.239D+00 0.797D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=1.38D-05 DE=-3.63D-10 OVMax= 4.36D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.75D-08    CP:  9.85D-01  1.17D+00  1.11D+00  1.18D+00  1.12D+00
                    CP:  1.32D+00  1.42D+00  1.39D+00  1.36D+00  1.12D+00
 E= -398.587945905601     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 6.35D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -398.587945905601     IErMin=11 ErrMin= 6.35D-08
 ErrMax= 6.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-12 BMatP= 3.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.375D-05-0.905D-04-0.112D-03 0.726D-03 0.221D-02-0.159D-03
 Coeff-Com: -0.126D-01-0.351D-01-0.157D-01 0.223D+00 0.838D+00
 Coeff:      0.375D-05-0.905D-04-0.112D-03 0.726D-03 0.221D-02-0.159D-03
 Coeff:     -0.126D-01-0.351D-01-0.157D-01 0.223D+00 0.838D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=5.75D-08 MaxDP=5.04D-06 DE=-5.66D-11 OVMax= 1.67D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.87D-08    CP:  9.85D-01  1.17D+00  1.11D+00  1.18D+00  1.12D+00
                    CP:  1.33D+00  1.43D+00  1.41D+00  1.41D+00  1.21D+00
                    CP:  1.20D+00
 E= -398.587945905611     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 2.67D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -398.587945905611     IErMin=12 ErrMin= 2.67D-08
 ErrMax= 2.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 3.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-05-0.410D-04-0.512D-04 0.209D-03 0.748D-03 0.140D-02
 Coeff-Com: -0.221D-02-0.122D-01-0.330D-01-0.156D-01 0.294D+00 0.767D+00
 Coeff:      0.274D-05-0.410D-04-0.512D-04 0.209D-03 0.748D-03 0.140D-02
 Coeff:     -0.221D-02-0.122D-01-0.330D-01-0.156D-01 0.294D+00 0.767D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=1.45D-06 DE=-9.09D-12 OVMax= 6.51D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.36D-09    CP:  9.85D-01  1.17D+00  1.11D+00  1.18D+00  1.12D+00
                    CP:  1.33D+00  1.43D+00  1.42D+00  1.43D+00  1.25D+00
                    CP:  1.31D+00  1.10D+00
 E= -398.587945905611     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 9.65D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -398.587945905611     IErMin=13 ErrMin= 9.65D-09
 ErrMax= 9.65D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-14 BMatP= 5.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.250D-07 0.405D-05 0.492D-05-0.557D-04-0.154D-03 0.362D-03
 Coeff-Com:  0.131D-02 0.214D-02-0.512D-02-0.346D-01-0.564D-01 0.175D+00
 Coeff-Com:  0.918D+00
 Coeff:      0.250D-07 0.405D-05 0.492D-05-0.557D-04-0.154D-03 0.362D-03
 Coeff:      0.131D-02 0.214D-02-0.512D-02-0.346D-01-0.564D-01 0.175D+00
 Coeff:      0.918D+00
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=4.75D-09 MaxDP=1.79D-07 DE=-6.82D-13 OVMax= 3.24D-07

 SCF Done:  E(RwB97XD) =  -398.587945906     A.U. after   13 cycles
            NFock= 13  Conv=0.47D-08     -V/T= 2.0095
 KE= 3.948480498338D+02 PE=-1.591033014602D+03 EE= 4.686237472707D+02
 Leave Link  502 at Fri Aug 13 10:48:03 2021, MaxMem=  5368709120 cpu:             426.4 elap:              53.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   205
 NBasis=   205 NAE=    28 NBE=    28 NFC=     0 NFV=     0
 NROrb=    205 NOA=    28 NOB=    28 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.33143115D+02

 Leave Link  801 at Fri Aug 13 10:48:04 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4250 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 8.26D-14 8.33D-09 XBig12= 1.00D+00 2.76D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 8.26D-14 8.33D-09 XBig12= 1.90D-01 7.04D-02.
     11 vectors produced by pass  2 Test12= 8.26D-14 8.33D-09 XBig12= 2.65D-02 4.20D-02.
     11 vectors produced by pass  3 Test12= 8.26D-14 8.33D-09 XBig12= 1.91D-03 1.09D-02.
     11 vectors produced by pass  4 Test12= 8.26D-14 8.33D-09 XBig12= 1.01D-04 1.86D-03.
     11 vectors produced by pass  5 Test12= 8.26D-14 8.33D-09 XBig12= 2.92D-06 2.59D-04.
     11 vectors produced by pass  6 Test12= 8.26D-14 8.33D-09 XBig12= 1.10D-07 4.57D-05.
     11 vectors produced by pass  7 Test12= 8.26D-14 8.33D-09 XBig12= 2.85D-09 7.60D-06.
     11 vectors produced by pass  8 Test12= 8.26D-14 8.33D-09 XBig12= 6.01D-11 9.54D-07.
      9 vectors produced by pass  9 Test12= 8.26D-14 8.33D-09 XBig12= 7.95D-13 1.72D-07.
      1 vectors produced by pass 10 Test12= 8.26D-14 8.33D-09 XBig12= 1.04D-14 1.13D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   109 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.600937D+02
      2  0.202882D+00  0.637548D+02
      3 -0.285986D+01 -0.108999D+01  0.510319D+02
 Isotropic polarizability for W=    0.088559       58.29 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.137274D+02 -0.505019D+01 -0.167845D+02
      2   0.908001D+01  0.115546D+02 -0.161665D+01
      3   0.464744D+01 -0.650440D+01  0.184012D+02
      4   0.134060D+02 -0.303771D+01 -0.913174D+01
      5   0.168138D+01 -0.101185D+02 -0.277420D+02
      6  -0.447623D+01  0.137147D+02  0.941224D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.166061D+01  0.761130D+01 -0.516178D+01
      2  -0.125769D+02 -0.436753D+01 -0.128980D+02
      3   0.952647D+01 -0.218772D+01  0.297503D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.986750D+00  0.153313D+02 -0.159166D+02
      2  -0.184659D+02 -0.465550D+01 -0.323895D+02
      3   0.184562D+02  0.121177D+02  0.564225D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.942934D+00  0.849569D+00 -0.773731D+00
      2   0.849569D+00  0.115395D+01  0.123747D+01
      3  -0.773731D+00  0.123747D+01  0.571069D-01
 OR G Eigenvalues:    -1.9733     0.2485     1.9930  Iso=    -0.0894
 Eigenvectors:
   (1)   0.739445  -0.411668   0.532682
   (2)  -0.663174  -0.309257   0.681587
   (3)   0.115852   0.857257   0.501686
 w=    0.088559 a.u., Optical Rotation Beta=     -0.0894 au.
 Molar Mass =    105.0932 grams/mole, [Alpha] ( 5145.0 A) =      -43.12 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21115 ScalPx= 5.73D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21115 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 8.62D+02
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.38D-14 2.78D-09 XBig12= 1.00D+00 3.65D-01.
     30 vectors produced by pass  1 Test12= 1.38D-14 2.78D-09 XBig12= 8.67D-02 5.35D-02.
     30 vectors produced by pass  2 Test12= 1.38D-14 2.78D-09 XBig12= 1.04D-03 5.19D-03.
     30 vectors produced by pass  3 Test12= 1.38D-14 2.78D-09 XBig12= 1.53D-05 5.54D-04.
     30 vectors produced by pass  4 Test12= 1.38D-14 2.78D-09 XBig12= 1.53D-07 4.81D-05.
     30 vectors produced by pass  5 Test12= 1.38D-14 2.78D-09 XBig12= 1.09D-09 3.94D-06.
     30 vectors produced by pass  6 Test12= 1.38D-14 2.78D-09 XBig12= 6.25D-12 3.16D-07.
     30 vectors produced by pass  7 Test12= 1.38D-14 2.78D-09 XBig12= 4.01D-14 2.36D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.44D-15
 Solved reduced A of dimension   240 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21115 ScalPx= 2.26D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21115 ScalPx= 2.26D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21115 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.40D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.600937D+02  0.202882D+00 -0.285986D+01
      2   0.202882D+00  0.637548D+02 -0.108999D+01
      3  -0.285986D+01 -0.108999D+01  0.510319D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.166061D+01  0.761130D+01 -0.516178D+01
      2  -0.125769D+02 -0.436753D+01 -0.128980D+02
      3   0.952647D+01 -0.218772D+01  0.297503D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.137274D+02 -0.505019D+01 -0.167845D+02
      2   0.908001D+01  0.115546D+02 -0.161665D+01
      3   0.464744D+01 -0.650440D+01  0.184012D+02
      4   0.134060D+02 -0.303771D+01 -0.913174D+01
      5   0.168138D+01 -0.101185D+02 -0.277420D+02
      6  -0.447623D+01  0.137147D+02  0.941224D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.449821D+00 -0.352583D+01 -0.994240D+00 -0.416842D+01  0.109702D+01
      2  -0.352583D+01  0.437378D-02  0.153301D+01  0.109702D+01  0.150040D+01
      3  -0.994240D+00  0.153301D+01  0.113418D+01  0.137089D+01 -0.306598D+01
                 6             7             8             9            10 
      1   0.137089D+01 -0.150080D+01  0.144307D+01  0.261182D+01  0.560323D-01
      2  -0.306598D+01  0.144307D+01 -0.247819D+01  0.221041D+01  0.355731D+01
      3   0.183898D+01  0.261182D+01  0.221041D+01  0.139154D+01  0.230511D+00
                11            12            13            14            15 
      1   0.355731D+01  0.230511D+00  0.304156D+01 -0.636258D+00 -0.665466D+00
      2   0.644595D-01 -0.933289D+00 -0.636258D+00 -0.210960D+01  0.127267D+01
      3  -0.933289D+00 -0.154069D+01 -0.665466D+00  0.127267D+01 -0.115971D+01
                16            17            18            19            20 
      1   0.891229D+00 -0.449589D-01 -0.110113D+01  0.128923D+01 -0.232500D+01
      2  -0.449589D-01  0.104583D+01 -0.190278D+01 -0.232500D+01  0.976773D-01
      3  -0.110113D+01 -0.190278D+01 -0.565831D+01  0.303187D+00  0.782596D+00
                21            22            23            24            25 
      1   0.303187D+00 -0.607227D+00 -0.188550D+00  0.850024D+00  0.344374D-01
      2   0.782596D+00 -0.188550D+00  0.663868D+01 -0.591341D+00  0.103921D+01
      3   0.378408D+00  0.850024D+00 -0.591341D+00  0.615895D+00  0.225518D+00
                26            27            28            29            30 
      1   0.103921D+01  0.225518D+00  0.702820D+01  0.107111D+01 -0.164720D+01
      2  -0.118406D+01  0.294961D+00  0.107111D+01  0.197869D+01 -0.401733D+00
      3   0.294961D+00  0.313744D+00 -0.164720D+01 -0.401733D+00  0.135517D+01
                31            32            33            34            35 
      1  -0.201984D+01  0.316176D+01  0.286401D+00 -0.167064D+01 -0.440770D+00
      2   0.316176D+01 -0.246082D+01 -0.473930D+00 -0.440770D+00  0.460359D-01
      3   0.286401D+00 -0.473930D+00  0.110014D+00  0.201145D+01  0.880958D+00
                36            37            38            39            40 
      1   0.201145D+01 -0.328355D+01  0.343350D+00 -0.145114D+01  0.171643D+01
      2   0.880958D+00  0.343350D+00 -0.192606D+01 -0.106228D+01 -0.163684D+01
      3  -0.232243D+01 -0.145114D+01 -0.106228D+01 -0.197711D+01 -0.888092D+00
                41            42            43            44            45 
      1  -0.163684D+01 -0.888092D+00 -0.133350D+01 -0.151590D+01 -0.289899D+01
      2   0.178402D+01  0.457622D+00 -0.151590D+01  0.142237D+00 -0.692266D+00
      3   0.457622D+00  0.132734D+01 -0.289899D+01 -0.692266D+00 -0.380315D+01
                46            47            48            49            50 
      1   0.966450D+00 -0.883242D+00  0.424671D+00 -0.581390D+00  0.255728D+01
      2  -0.883242D+00  0.317351D+01  0.374889D+00  0.255728D+01  0.215439D+01
      3   0.424671D+00  0.374889D+00  0.250959D+01  0.598028D+00 -0.247999D+01
                51            52            53            54            55 
      1   0.598028D+00  0.339142D+00  0.656088D+00  0.234649D+01  0.359122D+00
      2  -0.247999D+01  0.656088D+00 -0.293284D+01 -0.318933D-01 -0.264496D+01
      3   0.223785D+00  0.234649D+01 -0.318933D-01  0.134073D+01  0.330449D+00
                56            57            58            59            60 
      1  -0.264496D+01  0.330449D+00 -0.373659D+01  0.108842D+01 -0.178059D+00
      2   0.134031D+01 -0.532814D+00  0.108842D+01 -0.137310D+02  0.874816D+00
      3  -0.532814D+00  0.767824D-01 -0.178059D+00  0.874816D+00 -0.268812D+01
                61            62            63            64            65 
      1   0.554032D+00 -0.410781D+00  0.289045D+00  0.546699D+00 -0.177245D+00
      2  -0.410781D+00  0.628236D+00 -0.299133D+01 -0.177245D+00  0.324688D+00
      3   0.289045D+00 -0.299133D+01  0.858602D+00  0.140333D+01  0.418990D+00
                66            67            68            69            70 
      1   0.140333D+01 -0.299686D+00  0.312054D+00  0.334123D+00  0.171528D+01
      2   0.418990D+00  0.312054D+00  0.148200D+01  0.127974D+01  0.115697D+00
      3   0.100958D+01  0.334123D+00  0.127974D+01  0.101365D+01  0.821361D+00
                71            72            73            74            75 
      1   0.115697D+00  0.821361D+00  0.235166D+00 -0.510847D+00  0.815290D+00
      2   0.174367D+01  0.160384D+01 -0.510847D+00 -0.407955D+00 -0.370231D-01
      3   0.160384D+01  0.854027D+01  0.815290D+00 -0.370231D-01  0.563529D-01
                76            77            78            79            80 
      1  -0.129005D+01 -0.117283D+01  0.401141D+00  0.109135D+01  0.372880D+00
      2  -0.117283D+01 -0.536187D+01  0.270850D+01  0.372880D+00  0.247663D+01
      3   0.401141D+00  0.270850D+01 -0.301751D+01 -0.657483D+00 -0.245159D+01
                81            82            83            84            85 
      1  -0.657483D+00 -0.592829D+01  0.191009D+01  0.197542D+01  0.335626D+01
      2  -0.245159D+01  0.191009D+01 -0.149194D+01 -0.756577D+00 -0.184972D+01
      3   0.330919D+01  0.197542D+01 -0.756577D+00 -0.194084D+01 -0.106061D+01
                86            87            88            89            90 
      1  -0.184972D+01 -0.106061D+01  0.193222D+01 -0.553962D+00 -0.196982D+01
      2   0.202155D+01  0.134055D+01 -0.553962D+00  0.105560D+01  0.673177D+00
      3   0.134055D+01  0.125155D+01 -0.196982D+01  0.673177D+00  0.162066D+01
                91            92            93            94            95 
      1  -0.371643D+00  0.171147D+01  0.215764D+00  0.423238D+01 -0.535310D+00
      2   0.171147D+01 -0.567868D+00 -0.195981D+00 -0.535310D+00  0.492746D+01
      3   0.215764D+00 -0.195981D+00  0.281908D+00 -0.891256D+00 -0.522327D+00
                96            97            98            99           100 
      1  -0.891256D+00 -0.671245D-01 -0.248118D+00  0.632709D+00 -0.121186D+01
      2  -0.522327D+00 -0.248118D+00 -0.391504D+00  0.549780D+00  0.641289D+00
      3   0.109642D+01  0.632709D+00  0.549780D+00 -0.773788D+00 -0.154934D+01
               101           102           103           104           105 
      1   0.641289D+00 -0.154934D+01  0.201617D+00 -0.591397D+00  0.108795D+00
      2  -0.132566D+01  0.540824D+00 -0.591397D+00  0.188998D+00 -0.568064D+00
      3   0.540824D+00 -0.202170D+01  0.108795D+00 -0.568064D+00  0.764358D-01
               106           107           108           109           110 
      1  -0.242860D+01  0.244254D+00 -0.182658D+01 -0.770268D+00  0.165375D+01
      2   0.244254D+00 -0.194340D+01  0.110024D+01  0.165375D+01 -0.268669D+01
      3  -0.182658D+01  0.110024D+01 -0.441283D+01  0.348639D+00 -0.579192D+00
               111           112           113           114           115 
      1   0.348639D+00  0.207198D+01 -0.234400D+01 -0.712567D+00  0.100667D+01
      2  -0.579192D+00 -0.234400D+01  0.650766D+01  0.171784D+01 -0.105411D+01
      3  -0.631084D+00 -0.712567D+00  0.171784D+01  0.150823D+01 -0.802638D+00
               116           117           118           119           120 
      1  -0.105411D+01 -0.802638D+00  0.153453D+01 -0.821237D+00 -0.405326D+00
      2   0.331814D+01  0.179323D+01 -0.821237D+00  0.142246D+01  0.848587D+00
      3   0.179323D+01  0.155851D+01 -0.405326D+00  0.848587D+00  0.130946D+01
               121           122           123           124           125 
      1  -0.191703D+01  0.738372D+00  0.446644D+00 -0.563693D+00  0.397392D+00
      2   0.738372D+00 -0.354189D+01 -0.195010D+01  0.397392D+00 -0.152640D+01
      3   0.446644D+00 -0.195010D+01 -0.219696D+01  0.318258D+00 -0.103673D+01
               126 
      1   0.318258D+00
      2  -0.103673D+01
      3  -0.196273D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.536721D+01 -0.965046D+00  0.183482D+01 -0.963546D-01 -0.590960D+00
      2   0.733059D+01  0.285387D+01  0.121647D+01  0.518644D+01  0.482595D+01
      3  -0.693863D+01  0.365067D+00  0.302924D+01  0.654156D+01  0.553250D+01
                 6             7             8             9            10 
      1  -0.443560D+01  0.166531D+01 -0.263526D+01  0.351091D+01  0.440457D+01
      2  -0.423283D+01 -0.244317D+01 -0.408708D+01 -0.287073D+01 -0.393965D+01
      3  -0.550403D+01  0.147019D+01 -0.441137D+01  0.266950D+01  0.145384D+01
                11            12            13            14            15 
      1   0.732304D+00  0.116640D+00  0.593372D+00 -0.907276D+00  0.873328D+00
      2  -0.336161D+01  0.274941D+01 -0.581916D+01 -0.214603D+01 -0.756442D+00
      3  -0.458378D+01 -0.115559D+01  0.173644D+01  0.162107D+01  0.113557D+01
                16            17            18            19            20 
      1   0.636622D+00  0.586152D+01 -0.801369D+00 -0.118240D+01  0.261615D+01
      2  -0.230921D+01 -0.109886D+01 -0.447762D+00 -0.899496D+01  0.165130D+01
      3   0.181706D+01  0.160921D+01 -0.715693D+00  0.482449D+01 -0.367636D+01
                21            22            23            24            25 
      1   0.429561D+00  0.355662D+01  0.166870D+01  0.810847D+01 -0.157543D+01
      2  -0.271067D+01 -0.165278D+01  0.122743D+01  0.178163D+01 -0.158610D+02
      3  -0.303822D+00 -0.553913D+01 -0.926384D+01 -0.266382D+01 -0.672398D-01
                26            27            28            29            30 
      1   0.823568D+01 -0.159288D+01  0.126974D+01 -0.343213D+01 -0.227286D+01
      2   0.288568D+01  0.700554D+01  0.143768D+01 -0.162311D+01  0.713219D+01
      3  -0.283280D+01  0.105393D-01  0.260178D+01 -0.121091D+02  0.398175D+00
                31            32            33            34            35 
      1  -0.289989D+01  0.355986D+01 -0.340737D+01  0.350645D+00  0.271862D+01
      2  -0.188811D+01  0.115811D+01 -0.338229D+00  0.512314D+01 -0.507030D+00
      3  -0.787044D+01  0.126887D+02  0.112811D+01 -0.435119D+00  0.228818D+01
                36            37            38            39            40 
      1   0.752311D+00 -0.147860D+01  0.302677D+01 -0.179935D+01  0.104711D+01
      2  -0.566645D+01 -0.620860D+00  0.393258D+01  0.100065D+02  0.205505D+01
      3  -0.146000D+01  0.493955D+01 -0.789949D+01 -0.268552D+01 -0.342728D+01
                41            42            43            44            45 
      1  -0.412553D+01 -0.445546D+01 -0.296529D+00  0.426812D+01 -0.481843D+01
      2  -0.211387D+01 -0.191294D+01 -0.580578D+00  0.977080D-01  0.794739D+01
      3   0.448990D+01  0.123920D+01 -0.113344D+01 -0.212388D+00  0.551405D+00
                46            47            48            49            50 
      1  -0.153704D+01 -0.244542D+01 -0.553466D+01 -0.310041D+01  0.844051D+01
      2   0.719361D+00 -0.163626D+01  0.498282D+01  0.919525D+00  0.139259D+00
      3   0.207565D+01 -0.810420D+01  0.241119D+01  0.283483D+01  0.401394D+01
                51            52            53            54            55 
      1  -0.416745D+01 -0.634462D+01  0.516032D+01 -0.178719D+01  0.159908D+00
      2   0.677926D+00 -0.236686D+01  0.115677D+01  0.423196D+00  0.185848D+01
      3   0.170088D+01  0.846633D+00  0.266988D+01  0.522965D+01  0.161686D+01
                56            57            58            59            60 
      1   0.186336D+00  0.153486D+01  0.334935D+00 -0.225302D+01 -0.119241D+02
      2  -0.734919D+00  0.334316D+01  0.320476D+01 -0.422502D+00 -0.386336D+01
      3  -0.211011D+01  0.445696D+00  0.133979D+02  0.153428D+02 -0.229782D+00
                61            62            63            64            65 
      1   0.732698D+00  0.502117D+00  0.528370D+00 -0.908948D+00  0.137504D+00
      2   0.533728D+00 -0.459950D+01 -0.660312D+00 -0.251717D+00 -0.502522D-01
      3   0.370325D+00 -0.353406D-01  0.397281D+01  0.998062D-01 -0.576957D+00
                66            67            68            69            70 
      1  -0.270225D+00 -0.112889D+00  0.162307D+01 -0.315179D+00 -0.281795D+00
      2  -0.632716D+00  0.598458D+00 -0.342008D+00 -0.146672D+00 -0.349119D+01
      3   0.926800D+00  0.112001D+01  0.134190D+00  0.239114D+00  0.842012D+00
                71            72            73            74            75 
      1   0.295529D+01 -0.238087D+01 -0.116685D+00 -0.163045D+00  0.852905D-02
      2  -0.465908D+00 -0.214369D+01 -0.235879D+01  0.161151D+00 -0.475814D+00
      3  -0.630393D-01  0.640376D+00 -0.131268D+01 -0.505161D+00 -0.395584D+00
                76            77            78            79            80 
      1  -0.749146D+00 -0.523233D+01 -0.748421D+00  0.183186D+00  0.277635D+01
      2   0.151664D+01 -0.332325D+01  0.467107D+01 -0.180409D+01  0.326835D+01
      3   0.145961D+01 -0.933923D+01  0.447070D+01 -0.695072D+00  0.413304D+01
                81            82            83            84            85 
      1  -0.185190D-01  0.210129D+01 -0.186651D+01 -0.188565D+00 -0.147392D+01
      2  -0.453714D+01  0.219124D+01 -0.383497D+00  0.335817D+01 -0.192909D+01
      3  -0.400363D+01  0.406801D+01 -0.523473D+01 -0.186463D+01 -0.224192D+01
                86            87            88            89            90 
      1   0.222446D+01  0.262804D+00 -0.693450D+00  0.230528D+01  0.347222D+00
      2  -0.690480D+00 -0.211935D+01  0.499883D+00 -0.562226D+00 -0.126775D+01
      3   0.455949D+01  0.262400D+01 -0.108707D+01  0.251654D+01  0.134451D+01
                91            92            93            94            95 
      1  -0.165388D+01  0.256812D+01 -0.107157D+01  0.274625D+01 -0.447710D+01
      2  -0.177860D+01  0.143963D+01 -0.789939D+00  0.164261D+01 -0.284495D+01
      3  -0.334030D+01  0.648817D+01  0.557901D+00  0.992715D+01 -0.172063D+02
                96            97            98            99           100 
      1  -0.521622D+00 -0.965077D+00  0.125955D+01  0.529257D+00  0.351984D+01
      2   0.265500D+01 -0.163483D+01  0.156879D+01 -0.111265D+00 -0.122152D+01
      3   0.250133D+00  0.628653D-02 -0.372480D+00  0.205735D+00 -0.283624D+01
               101           102           103           104           105 
      1   0.111922D+00  0.510825D+01  0.666414D+00  0.171479D+01 -0.206090D+00
      2   0.128628D+00  0.769299D-02 -0.494432D+00 -0.801372D+00 -0.368562D+00
      3  -0.172537D+00 -0.324980D+01  0.380597D+00 -0.157469D+01  0.709459D-01
               106           107           108           109           110 
      1   0.477531D+01 -0.115842D-01  0.894944D+01 -0.601920D+00  0.170404D+01
      2  -0.241236D+01 -0.496139D+00  0.219356D+00  0.367665D+00  0.716622D-01
      3  -0.579768D+01 -0.385206D+00 -0.397994D+01 -0.207413D+01  0.236215D+01
               111           112           113           114           115 
      1   0.206103D+01  0.252988D+01 -0.413330D+01 -0.467045D+01  0.214786D+01
      2   0.373223D+00 -0.323097D+00  0.999383D-01 -0.520653D+00 -0.955230D+00
      3   0.647454D+00  0.613082D+01 -0.389550D+01 -0.191291D+01  0.300323D+01
               116           117           118           119           120 
      1  -0.339551D+01 -0.377275D+01  0.139134D+01 -0.221101D+01  0.435441D-01
      2   0.577015D-01 -0.402584D+00  0.383088D+01 -0.299516D+01 -0.304377D+01
      3  -0.189672D+01 -0.190070D+01 -0.527987D+01  0.387907D+01  0.178481D+01
               121           122           123           124           125 
      1  -0.161178D+01  0.303412D+01  0.904639D-01 -0.232869D+00  0.187744D+01
      2  -0.301681D+01  0.523377D+01  0.447341D+01 -0.234582D+01  0.267981D+01
      3   0.559748D+01 -0.700105D+01 -0.397838D+01  0.859893D+00 -0.300750D+01
               126 
      1   0.816097D-02
      2   0.394247D+01
      3  -0.256456D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.737969D+01  0.110783D+02  0.669241D+01  0.131028D+02  0.104940D+01
      2   0.274217D+01 -0.769525D+01 -0.256631D+01 -0.949587D+01 -0.942889D+00
      3   0.463753D+01 -0.338302D+01 -0.412611D+01 -0.360691D+01 -0.106509D+00
      4   0.133917D+02 -0.261435D+01 -0.648467D+01 -0.451598D+01 -0.273014D+01
      5   0.551500D+01 -0.920888D+01 -0.741124D+01 -0.115116D+02  0.107197D+02
      6  -0.388468D+01 -0.697445D-01  0.822508D+00  0.303629D+01  0.758834D+01
                 6             7             8             9            10 
      1  -0.992354D+01  0.248432D+01 -0.843667D+01 -0.482813D+01 -0.297745D+01
      2   0.729707D+01 -0.269821D+01  0.225069D+01  0.309272D+01  0.615221D+01
      3   0.262647D+01  0.213897D+00  0.618598D+01  0.173541D+01 -0.317476D+01
      4   0.883819D+01 -0.891571D+01  0.538934D+01 -0.509029D+01 -0.246065D+01
      5  -0.386531D+01 -0.162406D+02 -0.570284D+01 -0.256847D+01 -0.589169D-01
      6  -0.918341D+01 -0.162892D+01 -0.118129D+02  0.302230D+01  0.482378D+00
                11            12            13            14            15 
      1  -0.620985D+00  0.332549D+01 -0.458305D+01  0.367857D+01  0.169672D+01
      2   0.834526D+00  0.288419D+01  0.296619D+01 -0.609588D+01  0.244746D+01
      3  -0.213541D+00 -0.620968D+01  0.161686D+01  0.241731D+01 -0.414418D+01
      4   0.381384D+01  0.548412D+00 -0.461786D+01 -0.209282D+01 -0.404545D+00
      5   0.248994D+01  0.228776D+01  0.513132D+01 -0.129717D+01 -0.102762D+01
      6  -0.143178D+01 -0.247205D+01 -0.607550D+00  0.719865D+00 -0.282343D+01
                16            17            18            19            20 
      1  -0.775294D+00  0.289264D+00  0.127029D+02 -0.729745D+01 -0.659105D+01
      2   0.221733D+01  0.985630D+01  0.966557D+01  0.229912D+01  0.568713D+01
      3  -0.144204D+01 -0.101456D+02 -0.223684D+02  0.499833D+01  0.903913D+00
      4   0.361711D+01 -0.190576D+01 -0.118519D+01 -0.506003D+01 -0.277218D+01
      5   0.856778D-01  0.101668D+01 -0.104177D+01  0.453625D+01  0.259218D+01
      6  -0.988176D+00 -0.223798D+01 -0.922554D+01  0.743885D+00  0.179026D+00
                21            22            23            24            25 
      1  -0.846716D+00 -0.193537D+01  0.145346D+02 -0.168591D+01  0.637584D+01
      2  -0.653799D+01  0.462522D+01 -0.266096D+02 -0.268519D+01 -0.645634D+01
      3   0.738470D+01 -0.268985D+01  0.120750D+02  0.437110D+01  0.804974D-01
      4   0.206134D+01 -0.155591D+02  0.183897D+02 -0.228425D+01  0.503741D+01
      5  -0.421278D+01  0.303502D+01 -0.505761D+01  0.110256D+01  0.160402D+01
      6  -0.133239D+01 -0.204732D+01  0.367016D+01 -0.123400D+02  0.169045D+01
                26            27            28            29            30 
      1   0.240378D+01 -0.250770D+01  0.414754D+02  0.466504D+01 -0.459540D+01
      2  -0.398781D+00 -0.383168D+01 -0.263178D+02 -0.686154D+00  0.701247D+01
      3  -0.200500D+01  0.633938D+01 -0.151576D+02 -0.397889D+01 -0.241707D+01
      4   0.207527D+01  0.201908D+01  0.116145D+02  0.120318D+02 -0.210577D+01
      5   0.924008D+00  0.729178D+01 -0.879626D+01 -0.136892D+01  0.140549D+02
      6   0.208814D+01  0.307476D+01 -0.492704D+00 -0.128593D+01  0.333215D+01
                31            32            33            34            35 
      1  -0.455285D+01  0.777869D+01  0.161919D+01 -0.502963D+01 -0.104928D+01
      2   0.568140D+01 -0.338395D+01 -0.416933D+00  0.589346D+01  0.581049D+00
      3  -0.112855D+01 -0.439474D+01 -0.120226D+01 -0.863833D+00  0.468231D+00
      4   0.124044D+02 -0.179701D+01 -0.142965D+01 -0.358876D+01 -0.189165D+01
      5   0.141564D+01 -0.198239D+01  0.579093D+00  0.134349D+02  0.380152D+01
      6  -0.160104D+01  0.921657D+00  0.698743D+01  0.596404D+00  0.495436D+01
                36            37            38            39            40 
      1   0.371322D+01  0.200903D+02 -0.436808D+01  0.898903D+00 -0.595454D+01
      2  -0.103728D+02 -0.118506D+02  0.496972D+01 -0.331815D+01  0.583029D+01
      3   0.665963D+01 -0.823967D+01 -0.601642D+00  0.241925D+01  0.124257D+00
      4   0.274832D+01  0.436059D+01  0.991933D+01  0.368082D+01  0.899166D+01
      5  -0.116603D+02  0.100860D+02  0.233180D+01  0.126295D+02  0.231614D+01
      6  -0.179916D+01  0.253372D-01  0.689767D+01  0.550609D+01  0.388864D+01
                41            42            43            44            45 
      1   0.714793D+01  0.421906D+01  0.508297D+01  0.532624D+01  0.159058D+01
      2  -0.174867D+01 -0.322566D+01 -0.439273D+01 -0.190545D+01 -0.138665D+02
      3  -0.539926D+01 -0.993405D+00 -0.690241D+00 -0.342079D+01  0.122760D+02
      4  -0.812298D+00  0.882035D+00  0.699126D+01  0.251804D+01  0.377323D+01
      5   0.197594D+01 -0.170042D+01  0.180539D+02  0.413018D+01  0.173779D+02
      6  -0.431983D+01  0.219675D+01  0.440089D+01  0.690586D+01  0.295903D+01
                46            47            48            49            50 
      1   0.109441D+02 -0.779536D+01 -0.184551D+01 -0.485004D+01 -0.910341D+01
      2  -0.780569D+01  0.139569D+02  0.395451D+01  0.106862D+02  0.118031D+02
      3  -0.313839D+01 -0.616154D+01 -0.210900D+01 -0.583617D+01 -0.269966D+01
      4   0.232090D+01 -0.272268D+01  0.221239D+01  0.273767D+01  0.102719D+02
      5  -0.207719D+01 -0.433180D+00  0.913846D+00 -0.150521D+01  0.234682D+01
      6   0.173958D+01  0.260532D+01  0.972662D+01  0.319899D+01 -0.136561D+02
                51            52            53            54            55 
      1   0.657892D+01 -0.333028D+01  0.806779D+01 -0.156715D+01  0.514263D+01
      2  -0.109647D+02  0.672758D+01 -0.157648D+02 -0.826708D+00  0.147542D+01
      3   0.438579D+01 -0.339731D+01  0.769701D+01  0.239386D+01 -0.661805D+01
      4   0.237490D+01  0.129191D+01  0.368726D+01  0.893675D+01 -0.944561D+01
      5   0.121736D+01  0.197914D+01  0.181258D+01 -0.365719D+01  0.243936D+01
      6   0.443546D+01  0.923367D+01  0.219596D+00  0.230621D+01 -0.126080D+01
                56            57            58            59            60 
      1  -0.430059D+01  0.127341D-01 -0.630391D+01 -0.290491D+02  0.334536D+01
      2  -0.421019D+00  0.969769D+00 -0.917326D+00  0.517506D+02 -0.100459D+01
      3   0.472161D+01 -0.982503D+00  0.722123D+01 -0.227015D+02 -0.234077D+01
      4   0.156196D+02 -0.185696D+01  0.201021D+02 -0.330816D+02  0.412156D+01
      5  -0.274477D+01  0.584019D+01 -0.177880D+01  0.759000D+01 -0.688462D+01
      6   0.155832D+01 -0.236433D+01  0.305381D+01 -0.531954D+01  0.176218D+02
                61            62            63            64            65 
      1   0.425897D+00  0.101835D+01 -0.653788D+01 -0.127989D+00 -0.126362D+01
      2   0.130440D+01 -0.772110D+00  0.361485D+01 -0.381470D+01  0.428725D+00
      3  -0.173030D+01 -0.246242D+00  0.292303D+01  0.394269D+01  0.834893D+00
      4  -0.175720D+01  0.193952D+01 -0.772248D+01  0.725022D+00  0.204841D+01
      5   0.585417D+01 -0.820391D+01  0.285030D+01  0.129557D+01  0.115616D+01
      6  -0.241588D+01  0.144764D+02 -0.310091D+01  0.209467D+01  0.157423D+01
                66            67            68            69            70 
      1  -0.249791D+01 -0.172505D+00 -0.504276D+01 -0.301153D+01 -0.145234D+01
      2  -0.173956D+01 -0.430219D+00  0.107442D+01  0.743216D+00 -0.891118D+00
      3   0.423747D+01  0.602723D+00  0.396834D+01  0.226831D+01  0.234346D+01
      4   0.178369D+01  0.235686D+01  0.243749D+00  0.300060D+00  0.662346D+00
      5   0.665943D+01  0.317545D+00  0.548661D+00  0.306687D+00  0.558783D+01
      6   0.172296D+01  0.119638D+01  0.386977D+01  0.823748D+01  0.998069D+00
                71            72            73            74            75 
      1  -0.480681D+01 -0.200407D+02  0.973643D+00  0.171745D+01 -0.361630D+01
      2  -0.918022D+00 -0.168735D+02  0.458353D-01 -0.265260D+00  0.159386D+01
      3   0.572483D+01  0.369142D+02 -0.101948D+01 -0.145219D+01  0.202244D+01
      4   0.608440D+00  0.126416D+01  0.147646D+01  0.401974D+01 -0.141693D+01
      5   0.526343D-01  0.150345D+01 -0.301705D+01 -0.126675D+01  0.268697D+01
      6   0.784750D+01  0.135559D+02 -0.225350D+01 -0.336374D+00 -0.624515D-01
                76            77            78            79            80 
      1   0.289958D+01 -0.674322D+01  0.588411D+01 -0.254176D+01  0.503703D+01
      2  -0.105459D+01  0.914332D+01 -0.270952D+01  0.215070D+01 -0.130284D+01
      3  -0.184499D+01 -0.240010D+01 -0.317459D+01  0.391059D+00 -0.373420D+01
      4   0.716969D+01  0.154165D+02 -0.781074D+01 -0.236602D+01 -0.644935D+01
      5  -0.369947D+01 -0.917980D+01  0.100609D+02  0.558080D+01  0.789225D+01
      6  -0.257038D+01 -0.150145D+02  0.125056D+02  0.161734D+01  0.112988D+02
                81            82            83            84            85 
      1  -0.623757D+01  0.299578D+02 -0.834982D+01 -0.813840D+01 -0.130299D+02
      2  -0.160521D+01 -0.177858D+02  0.429578D+01  0.697413D+01  0.734324D+01
      3   0.784278D+01 -0.121721D+02  0.405404D+01  0.116426D+01  0.568665D+01
      4   0.644505D+01 -0.105463D+02  0.898970D+01  0.413430D+01  0.110359D+02
      5  -0.102515D+02 -0.161095D+02  0.573565D+01  0.125406D+02  0.872216D+01
      6  -0.117670D+02  0.294450D+01 -0.270485D+01 -0.115678D+01 -0.339016D+01
                86            87            88            89            90 
      1   0.551972D+01  0.349149D+01 -0.674973D+01  0.150181D+01  0.495575D+01
      2  -0.144782D+01 -0.368446D+01  0.677456D+01 -0.187095D+01 -0.672050D+01
      3  -0.407191D+01  0.192975D+00 -0.248298D-01  0.369131D+00  0.176475D+01
      4  -0.106325D+02 -0.589677D+01  0.337130D+01 -0.421288D+01 -0.396021D+01
      5  -0.709895D+01 -0.733320D+01  0.130974D+02 -0.454837D+01 -0.100912D+02
      6   0.311097D+01  0.385374D+01 -0.181030D+01  0.408158D+01  0.243540D+01
                91            92            93            94            95 
      1  -0.568123D+01  0.299476D+01  0.622196D+00  0.132014D+02 -0.473331D+01
      2   0.652542D+01 -0.608866D+00 -0.131804D+01 -0.846390D+01  0.752326D+01
      3  -0.844185D+00 -0.238590D+01  0.695844D+00 -0.473747D+01 -0.278995D+01
      4   0.449511D+01  0.150790D+01 -0.249765D+00  0.621216D+01  0.143199D+02
      5   0.154747D+01 -0.104992D+01 -0.100899D+01 -0.374608D+01 -0.112791D+01
      6  -0.394578D+00 -0.215159D+00  0.199107D+01 -0.126390D+01 -0.354382D+01
                96            97            98            99           100 
      1  -0.126771D+01  0.979630D+00  0.596724D+00 -0.947267D+00  0.112619D+01
      2   0.128134D+01 -0.594240D+00 -0.218763D+00 -0.189985D+00 -0.662078D+00
      3  -0.136283D-01 -0.385389D+00 -0.377962D+00  0.113725D+01 -0.464108D+00
      4  -0.315835D+01 -0.720586D+00 -0.167115D+01  0.256857D+01 -0.473338D+01
      5   0.492360D+01  0.226372D+01  0.202687D+01 -0.141398D+01  0.414304D+01
      6   0.154640D+01  0.160154D+01  0.249086D+01 -0.194536D+01 -0.499602D+01
               101           102           103           104           105 
      1   0.211858D+01  0.468921D+00  0.494432D+00 -0.587913D+00  0.931138D+00
      2  -0.413369D+01 -0.152322D+01 -0.180280D+01  0.129661D+01 -0.197510D+01
      3   0.201511D+01  0.105430D+01  0.130837D+01 -0.708698D+00  0.104396D+01
      4   0.517382D+01 -0.524148D+01  0.305861D+01 -0.165414D+01  0.152032D+01
      5  -0.146902D+01  0.494897D+01 -0.398648D+00  0.159331D+01 -0.848182D+00
      6   0.270063D+01 -0.804390D+01  0.143499D+01 -0.151768D+01  0.224601D+01
               106           107           108           109           110 
      1   0.663840D+00  0.376615D+01 -0.360964D+01 -0.126392D+01  0.498671D+01
      2  -0.265850D+01 -0.500044D+01 -0.369724D+01  0.548582D+01 -0.120556D+02
      3   0.199466D+01  0.123430D+01  0.730687D+01 -0.422190D+01  0.706890D+01
      4  -0.743858D+01  0.379702D+01 -0.690601D+01 -0.545997D+01  0.106669D+02
      5   0.473881D+01 -0.218370D+01  0.736539D+01 -0.150024D+01  0.181676D+01
      6  -0.671643D+01  0.504445D+01 -0.149609D+02  0.297122D+01 -0.459807D+01
               111           112           113           114           115 
      1   0.930958D+00  0.407929D+01 -0.162043D+02 -0.471640D+01  0.190667D+01
      2  -0.221553D+01 -0.984881D+01  0.317208D+02  0.855447D+01 -0.380736D+01
      3   0.128457D+01  0.576952D+01 -0.155166D+02 -0.383808D+01  0.190069D+01
      4   0.246784D+01  0.991270D+01 -0.135041D+02 -0.423120D+01  0.385438D+01
      5   0.252821D+01  0.724636D+00 -0.226354D+01 -0.156309D+01  0.234100D+01
      6  -0.347761D+01 -0.469273D+01  0.127779D+02  0.852376D+01 -0.450603D+01
               116           117           118           119           120 
      1  -0.854641D+01 -0.548775D+01 -0.485736D+01  0.599920D+01  0.477547D+01
      2   0.138341D+02  0.642294D+01  0.344821D+01 -0.444219D+01 -0.226356D+01
      3  -0.528765D+01 -0.935189D+00  0.140915D+01 -0.155701D+01 -0.251191D+01
      4  -0.662540D+01 -0.428371D+01 -0.475450D+00 -0.192702D+01 -0.623201D+00
      5  -0.234751D+01 -0.220034D+01 -0.863421D+00  0.328974D+00 -0.142539D+01
      6   0.123434D+02  0.890783D+01  0.228070D+01 -0.487328D+01 -0.419188D+01
               121           122           123           124           125 
      1   0.746946D+01 -0.107481D+02 -0.643423D+01  0.386643D+01 -0.444130D+01
      2  -0.484853D+01  0.109231D+02  0.488927D+01 -0.166297D+01  0.235671D+01
      3  -0.262093D+01 -0.175001D+00  0.154497D+01 -0.220347D+01  0.208459D+01
      4   0.804905D+00  0.786583D+01  0.431858D+01 -0.388650D-01  0.274131D+01
      5   0.977315D+00  0.323289D+01  0.503219D+01  0.171301D+01  0.153250D+01
      6  -0.249588D+01  0.962279D+01  0.722429D+01 -0.186974D+01  0.605470D+01
               126 
      1  -0.521993D+01
      2   0.116689D+01
      3   0.405304D+01
      4   0.139272D+01
      5   0.363606D+01
      6   0.544742D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug 13 10:56:22 2021, MaxMem=  5368709120 cpu:            3978.8 elap:             497.8
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.30992 -19.28405 -19.25720 -14.47328 -10.43919
 Alpha  occ. eigenvalues --  -10.36434 -10.36408  -1.20441  -1.13430  -1.11975
 Alpha  occ. eigenvalues --   -1.01735  -0.85230  -0.76075  -0.69960  -0.65207
 Alpha  occ. eigenvalues --   -0.62282  -0.60691  -0.57200  -0.56024  -0.53805
 Alpha  occ. eigenvalues --   -0.52778  -0.50144  -0.47200  -0.43903  -0.41346
 Alpha  occ. eigenvalues --   -0.40864  -0.38387  -0.35596
 Alpha virt. eigenvalues --    0.05699   0.07703   0.09993   0.10605   0.11118
 Alpha virt. eigenvalues --    0.13344   0.14901   0.15604   0.15737   0.16446
 Alpha virt. eigenvalues --    0.18643   0.20448   0.20732   0.20834   0.21371
 Alpha virt. eigenvalues --    0.22715   0.23899   0.24140   0.25187   0.25727
 Alpha virt. eigenvalues --    0.26428   0.27543   0.29275   0.30196   0.31561
 Alpha virt. eigenvalues --    0.32911   0.33827   0.34148   0.34701   0.36068
 Alpha virt. eigenvalues --    0.36942   0.37315   0.38555   0.39646   0.40191
 Alpha virt. eigenvalues --    0.41458   0.41724   0.43794   0.43965   0.44540
 Alpha virt. eigenvalues --    0.45231   0.46407   0.47528   0.48841   0.49348
 Alpha virt. eigenvalues --    0.50482   0.51286   0.51810   0.51970   0.53331
 Alpha virt. eigenvalues --    0.54588   0.55005   0.56008   0.56605   0.57244
 Alpha virt. eigenvalues --    0.58431   0.59295   0.60034   0.60500   0.61608
 Alpha virt. eigenvalues --    0.63097   0.63466   0.64550   0.66010   0.66431
 Alpha virt. eigenvalues --    0.67114   0.69189   0.71050   0.71452   0.72349
 Alpha virt. eigenvalues --    0.73268   0.74693   0.76609   0.77862   0.78900
 Alpha virt. eigenvalues --    0.79670   0.80919   0.82182   0.82975   0.83766
 Alpha virt. eigenvalues --    0.86397   0.89006   0.89526   0.91744   0.92193
 Alpha virt. eigenvalues --    0.96285   0.97850   1.01757   1.04190   1.06793
 Alpha virt. eigenvalues --    1.09449   1.10312   1.11918   1.15660   1.17164
 Alpha virt. eigenvalues --    1.18954   1.20769   1.21805   1.25426   1.27031
 Alpha virt. eigenvalues --    1.30072   1.32835   1.34259   1.43663   1.44789
 Alpha virt. eigenvalues --    1.47517   1.54082   1.54839   1.57441   1.59862
 Alpha virt. eigenvalues --    1.61590   1.65163   1.66794   1.70100   1.71924
 Alpha virt. eigenvalues --    1.76199   1.79608   1.81372   1.81940   1.84965
 Alpha virt. eigenvalues --    1.87745   1.90789   1.91942   1.95368   1.96866
 Alpha virt. eigenvalues --    1.97494   1.99136   2.02443   2.03106   2.04999
 Alpha virt. eigenvalues --    2.07805   2.08497   2.12338   2.14320   2.14567
 Alpha virt. eigenvalues --    2.17495   2.20008   2.22861   2.24193   2.27704
 Alpha virt. eigenvalues --    2.28188   2.32567   2.35772   2.39642   2.41117
 Alpha virt. eigenvalues --    2.43294   2.48881   2.49142   2.50859   2.54874
 Alpha virt. eigenvalues --    2.62168   2.63936   2.67561   2.82385   2.91847
 Alpha virt. eigenvalues --    2.93133   2.96793   2.99643   3.03407   3.06576
 Alpha virt. eigenvalues --    3.08437   3.10941   3.13428   3.15687   3.18637
 Alpha virt. eigenvalues --    3.24715   3.26682   3.30728   3.35484   3.47741
 Alpha virt. eigenvalues --    3.54148   3.57546   3.63816   3.70793   3.91298
 Alpha virt. eigenvalues --    4.02303   4.03849
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.235939   0.224541  -0.089028   0.008584   0.126258   0.000397
     2  C    0.224541   5.639594  -0.211704   0.000692   0.015195  -0.029030
     3  C   -0.089028  -0.211704   5.259380   0.052358  -0.019452  -0.088316
     4  O    0.008584   0.000692   0.052358   8.166540   0.000774   0.001414
     5  O    0.126258   0.015195  -0.019452   0.000774   8.194849  -0.031354
     6  N    0.000397  -0.029030  -0.088316   0.001414  -0.031354   7.361208
     7  O    0.010097  -0.009942   0.237493   0.016742  -0.009642   0.007817
     8  H    0.020405   0.383538   0.003391  -0.007818  -0.004402  -0.007834
     9  H    0.308371   0.032274  -0.030477   0.002404  -0.035112   0.003778
    10  H    0.390847   0.000161   0.007835  -0.000206  -0.034635   0.015850
    11  H   -0.000136  -0.035254   0.118627   0.210710   0.002224  -0.043864
    12  H   -0.037471   0.073650   0.008295  -0.013197   0.029852   0.143300
    13  H   -0.006523   0.113750   0.020148   0.003866   0.004723   0.087201
    14  H    0.035842  -0.038580   0.009309  -0.000911   0.273767   0.003291
               7          8          9         10         11         12
     1  C    0.010097   0.020405   0.308371   0.390847  -0.000136  -0.037471
     2  C   -0.009942   0.383538   0.032274   0.000161  -0.035254   0.073650
     3  C    0.237493   0.003391  -0.030477   0.007835   0.118627   0.008295
     4  O    0.016742  -0.007818   0.002404  -0.000206   0.210710  -0.013197
     5  O   -0.009642  -0.004402  -0.035112  -0.034635   0.002224   0.029852
     6  N    0.007817  -0.007834   0.003778   0.015850  -0.043864   0.143300
     7  O    8.328649  -0.005167  -0.004043   0.004252  -0.019847  -0.004340
     8  H   -0.005167   0.689820  -0.009311  -0.017755  -0.000269   0.018214
     9  H   -0.004043  -0.009311   0.860035  -0.117696  -0.001114   0.007529
    10  H    0.004252  -0.017755  -0.117696   0.999037  -0.001350  -0.019450
    11  H   -0.019847  -0.000269  -0.001114  -0.001350   0.493139  -0.011002
    12  H   -0.004340   0.018214   0.007529  -0.019450  -0.011002   0.688211
    13  H   -0.001118  -0.034454   0.000903  -0.009819  -0.001045  -0.071821
    14  H    0.016485   0.002557  -0.034379   0.016101   0.000283  -0.005953
              13         14
     1  C   -0.006523   0.035842
     2  C    0.113750  -0.038580
     3  C    0.020148   0.009309
     4  O    0.003866  -0.000911
     5  O    0.004723   0.273767
     6  N    0.087201   0.003291
     7  O   -0.001118   0.016485
     8  H   -0.034454   0.002557
     9  H    0.000903  -0.034379
    10  H   -0.009819   0.016101
    11  H   -0.001045   0.000283
    12  H   -0.071821  -0.005953
    13  H    0.760028  -0.000847
    14  H   -0.000847   0.482717
 Mulliken charges:
               1
     1  C    0.771876
     2  C   -0.158884
     3  C    0.722142
     4  O   -0.441956
     5  O   -0.513045
     6  N   -0.423858
     7  O   -0.567435
     8  H   -0.030915
     9  H    0.016839
    10  H   -0.233171
    11  H    0.288897
    12  H    0.194183
    13  H    0.135009
    14  H    0.240319
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.555544
     2  C   -0.189800
     3  C    0.722142
     4  O   -0.153059
     5  O   -0.272727
     6  N   -0.094666
     7  O   -0.567435
 Electronic spatial extent (au):  <R**2>=            734.6130
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.1744    Y=              3.3764    Z=              1.4478  Tot=              4.2690
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -48.9991   YY=            -40.6408   ZZ=            -39.4503
   XY=              1.9976   XZ=             -1.8705   YZ=              2.1213
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -5.9691   YY=              2.3893   ZZ=              3.5798
   XY=              1.9976   XZ=             -1.8705   YZ=              2.1213
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0189  YYY=             13.3020  ZZZ=             -2.2968  XYY=            -10.9358
  XXY=              7.8660  XXZ=              7.6783  XZZ=              0.6492  YZZ=              0.6071
  YYZ=             -3.9155  XYZ=             -0.3542
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -506.3758 YYYY=           -293.7759 ZZZZ=           -116.7823 XXXY=             -0.4323
 XXXZ=             -9.9142 YYYX=              4.4919 YYYZ=             13.3879 ZZZX=              3.5436
 ZZZY=              4.4087 XXYY=           -125.2726 XXZZ=           -102.0974 YYZZ=            -62.0807
 XXYZ=             -3.1392 YYXZ=             -0.1304 ZZXY=              1.5415
 N-N= 3.289732715915D+02 E-N=-1.591033014223D+03  KE= 3.948480498338D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug 13 10:56:22 2021, MaxMem=  5368709120 cpu:               1.8 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-8.37095371D-01 1.30233030D+00 5.19226124D-01
 Polarizability= 5.58131470D+01-7.12501009D-02 5.98544758D+01
                -3.02624471D+00-9.63500321D-01 4.73939377D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 2      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 3      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 4      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 6      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        1.4302    1.4299        0.1019    0.1014
 2     -1.4302   -1.4299        0.5460    0.5450        1.8304    1.8305
 3     -0.1019   -0.1014        4.5309    4.5309       -0.5463   -0.5450
 4     -0.5460   -0.5450        0.0000    0.0000       -0.1019   -0.1014
 5     -6.3613   -6.3614        0.1019    0.1014        1.4303    1.4299
 6      0.5463    0.5450       -1.4303   -1.4299       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -4.2898   -4.2898        0.3043    0.3043
 2     -1.6350   -1.6350        0.0000    0.0000        0.3043    0.3043
 3     -1.6350   -1.6350       -4.2898   -4.2898       -0.0000    0.0000
 4     -4.2898   -4.2898        1.6350    1.6350        5.4916    5.4916
 5     -0.3043   -0.3043       13.5927   13.5927       -1.6350   -1.6350
 6    -19.0843  -19.0843        0.3043    0.3043        4.2898    4.2898
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0690    0.0000       -5.5362   -5.7197       -0.4101   -0.4058
 2      5.6611    5.7197       -1.8620   -2.1800       -7.3588   -7.3222
 3      0.3382    0.4058      -18.0439  -18.1236        2.1073    2.1800
 4      1.9886    2.1800        0.0286    0.0000        0.4160    0.4058
 5     25.5839   25.4458       -0.4221   -0.4058       -5.8074   -5.7197
 6     -2.3105   -2.1800        5.8321    5.7197        0.0094    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0374    0.0000        4.4516    4.3647        5.2115    4.9656
 2     -4.4926   -4.3647      -14.9671  -15.0857       12.0868   12.0563
 3     -5.0203   -4.9656        2.3331    2.6288       15.2955   15.0857
 4     15.3055   15.0857        0.0136    0.0000       -4.8288   -4.9656
 5    -14.7953  -14.6851        5.1464    4.9656        4.1041    4.3647
 6    -15.0765  -15.0857       -4.3781   -4.3647       -0.0965    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      4.2212    4.4326       -4.0210   -3.9937      -11.9862  -12.0333
 2     24.5685   24.7043       -1.3652   -1.4542      -11.7598  -12.0333
 3     24.5207   24.7043       -4.1395   -3.9937      -15.0513  -15.1679
 4     -2.8451   -2.5395      -20.3616  -20.2718        7.4268    7.3375
 5     -3.1270   -3.1346       12.9417   13.2580       20.3165   20.2718
 6    -20.7103  -20.5955        3.5153    3.1346        2.2773    2.5395
 Full mass-weighted force constant matrix:
 Low frequencies ---   -5.0346   -0.0004    0.0007    0.0008    3.4271    4.8854
 Low frequencies ---   63.1900  107.0311  220.3022
 Diagonal vibrational polarizability:
       48.3094914      33.5599054      29.5400575
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     63.1892               107.0308               220.3022
 Red. masses --      6.2061                 4.8579                 4.3242
 Frc consts  --      0.0146                 0.0328                 0.1236
 IR Inten    --      5.4443                 7.0986                 3.3426
 RamAct Fr= 1--      0.7820                 0.2387                 0.3773
  Dep-P Fr= 1--      0.7492                 0.6762                 0.1465
  Dep-U Fr= 1--      0.8566                 0.8068                 0.2555
 Alpha2 Fr= 1--      0.0000                 0.0003                 0.0059
 Beta2  Fr= 1--      0.1116                 0.0321                 0.0161
 AlphaG Fr= 1--     -0.0002                -0.0010                 0.0055
 Gamma2 Fr= 1--      0.3533                 0.0301                 0.0150
 Delta2 Fr= 1--      0.2250                 0.0357                -0.0249
 Raman1 Fr= 1--       3.128                  0.955                  1.509
 ROA1   Fr= 1--      41.115                  4.028                  0.643
 CID1   Fr= 1--      13.144                  4.219                  0.426
 Raman2 Fr= 1--       1.340                  0.385                  0.193
 ROA2   Fr= 1--       6.679                  0.436                  0.559
 CID2   Fr= 1--       4.985                  1.133                  2.901
 Raman3 Fr= 1--       2.680                  0.770                  0.386
 ROA3   Fr= 1--      41.115                  4.028                  0.643
 CID3   Fr= 1--      15.344                  5.229                  1.667
 RC180  Fr= 1--       0.713                  0.614                 -0.489
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.08  -0.08    -0.02   0.08  -0.04     0.11  -0.08   0.11
     2   6    -0.00  -0.07   0.04    -0.01   0.05   0.08     0.02   0.04   0.11
     3   6     0.03  -0.03   0.06    -0.08   0.01  -0.01    -0.05   0.00   0.04
     4   8    -0.15  -0.05  -0.26    -0.14  -0.05  -0.19    -0.05  -0.04  -0.01
     5   8    -0.03   0.24  -0.14     0.28  -0.20  -0.05     0.27   0.19   0.01
     6   7    -0.03  -0.04   0.09     0.06   0.11   0.18    -0.16  -0.10  -0.13
     7   8     0.20  -0.00   0.33    -0.12   0.01   0.02    -0.15  -0.01  -0.06
     8   1    -0.06  -0.13   0.06    -0.02  -0.04   0.10     0.08   0.20   0.07
     9   1     0.06  -0.21  -0.29    -0.18   0.20   0.17     0.21  -0.19  -0.09
    10   1     0.01  -0.18   0.08    -0.08   0.19  -0.34     0.02  -0.25   0.19
    11   1    -0.23  -0.07  -0.30    -0.08  -0.02  -0.10    -0.03  -0.04  -0.04
    12   1    -0.19   0.03   0.18     0.06   0.24   0.18    -0.15  -0.40  -0.12
    13   1     0.14  -0.02   0.19     0.14   0.10   0.26    -0.31  -0.05  -0.30
    14   1    -0.12   0.24  -0.32     0.40  -0.21   0.22     0.28   0.23  -0.06
                      4                      5                      6
                      A                      A                      A
 Frequencies --    296.1839               347.7861               369.7117
 Red. masses --      3.1753                 1.1547                 2.7592
 Frc consts  --      0.1641                 0.0823                 0.2222
 IR Inten    --     22.6250                31.4443                14.3068
 RamAct Fr= 1--      0.3879                 0.2722                 0.4643
  Dep-P Fr= 1--      0.5959                 0.5451                 0.2172
  Dep-U Fr= 1--      0.7468                 0.7056                 0.3569
 Alpha2 Fr= 1--      0.0011                 0.0011                 0.0060
 Beta2  Fr= 1--      0.0483                 0.0320                 0.0276
 AlphaG Fr= 1--      0.0011                 0.0030                 0.0055
 Gamma2 Fr= 1--     -0.0010                -0.2139                -0.1372
 Delta2 Fr= 1--     -0.0462                -0.0658                -0.0298
 Raman1 Fr= 1--       1.552                  1.089                  1.857
 ROA1   Fr= 1--      -1.575                -22.642                -14.125
 CID1   Fr= 1--      -1.015                -20.798                 -7.606
 Raman2 Fr= 1--       0.579                  0.384                  0.331
 ROA2   Fr= 1--       0.345                 -4.607                 -3.055
 CID2   Fr= 1--       0.596                -11.996                 -9.218
 Raman3 Fr= 1--       1.159                  0.768                  0.663
 ROA3   Fr= 1--      -1.575                -22.642                -14.125
 CID3   Fr= 1--      -1.359                -29.476                -21.312
 RC180  Fr= 1--       0.494                  0.411                 -0.286
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13   0.15   0.03    -0.01   0.02   0.01     0.06  -0.12  -0.01
     2   6    -0.02  -0.08   0.08    -0.00  -0.00  -0.02    -0.02   0.02   0.03
     3   6     0.00  -0.06   0.02     0.00  -0.02  -0.01    -0.04   0.02   0.06
     4   8    -0.14   0.12   0.02     0.00   0.01   0.05    -0.15   0.10   0.02
     5   8     0.06   0.05   0.01     0.02  -0.00   0.01    -0.05  -0.04   0.00
     6   7     0.07  -0.15  -0.06    -0.05  -0.01  -0.05     0.24  -0.02  -0.07
     7   8     0.16  -0.07  -0.07     0.01  -0.03  -0.01    -0.07   0.01  -0.01
     8   1    -0.00  -0.01   0.06     0.03   0.01  -0.03    -0.10   0.06   0.04
     9   1    -0.46   0.22   0.17    -0.03   0.03   0.03     0.35  -0.18  -0.13
    10   1    -0.06   0.40  -0.20    -0.01   0.04  -0.02    -0.03  -0.36   0.17
    11   1    -0.32   0.07   0.10    -0.14  -0.04  -0.14    -0.30   0.07   0.08
    12   1     0.18  -0.28  -0.13    -0.56   0.19   0.27     0.25   0.06  -0.08
    13   1    -0.02  -0.08  -0.22     0.63   0.15   0.19     0.45   0.15  -0.14
    14   1     0.01  -0.05   0.19     0.18   0.12  -0.02     0.16   0.18  -0.19
                      7                      8                      9
                      A                      A                      A
 Frequencies --    434.3827               515.5298               555.9972
 Red. masses --      1.1139                 4.3674                 4.2876
 Frc consts  --      0.1238                 0.6839                 0.7809
 IR Inten    --    104.7658                 3.4806                 6.6452
 RamAct Fr= 1--      0.9258                 1.9485                 2.6457
  Dep-P Fr= 1--      0.7421                 0.7046                 0.1012
  Dep-U Fr= 1--      0.8520                 0.8267                 0.1838
 Alpha2 Fr= 1--      0.0001                 0.0015                 0.0462
 Beta2  Fr= 1--      0.1315                 0.2685                 0.0810
 AlphaG Fr= 1--      0.0002                -0.0086                 0.0042
 Gamma2 Fr= 1--     -0.1718                -0.9413                 0.5504
 Delta2 Fr= 1--     -0.2885                 0.0666                 0.0671
 Raman1 Fr= 1--       3.703                  7.794                 10.583
 ROA1   Fr= 1--     -25.728                -88.230                 54.984
 CID1   Fr= 1--      -6.947                -11.320                  5.196
 Raman2 Fr= 1--       1.578                  3.222                  0.973
 ROA2   Fr= 1--      -1.816                -23.124                 12.672
 CID2   Fr= 1--      -1.151                 -7.178                 13.029
 Raman3 Fr= 1--       3.155                  6.443                  1.945
 ROA3   Fr= 1--     -25.728                -88.230                 54.984
 CID3   Fr= 1--      -8.155                -13.693                 28.268
 RC180  Fr= 1--       0.704                  0.653                 -0.632
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.02   0.00     0.04   0.01   0.06    -0.07  -0.02  -0.02
     2   6    -0.01   0.00   0.01    -0.08   0.07  -0.18    -0.11   0.18   0.19
     3   6     0.01   0.00   0.01    -0.12  -0.16  -0.11     0.05   0.02   0.24
     4   8     0.02  -0.03  -0.02    -0.13  -0.04   0.11    -0.00  -0.17  -0.05
     5   8    -0.05  -0.03   0.02     0.08   0.04   0.06    -0.04  -0.03  -0.04
     6   7    -0.01  -0.00   0.01    -0.03   0.24  -0.01    -0.02   0.10  -0.04
     7   8     0.02   0.00  -0.01     0.17  -0.16   0.01     0.17  -0.02  -0.18
     8   1    -0.02  -0.00   0.01     0.13   0.06  -0.22    -0.41   0.34   0.22
     9   1    -0.08   0.03   0.04     0.36  -0.02  -0.01     0.12  -0.06  -0.10
    10   1    -0.03   0.05  -0.06    -0.07  -0.24   0.19    -0.20  -0.23   0.02
    11   1     0.08  -0.01   0.02    -0.11  -0.03   0.23     0.22  -0.12  -0.09
    12   1     0.07  -0.05  -0.04     0.24   0.37  -0.19    -0.07   0.02   0.00
    13   1    -0.15  -0.04  -0.04    -0.34   0.02   0.06     0.18   0.29  -0.16
    14   1     0.71   0.61  -0.24     0.14   0.09   0.04    -0.21  -0.17   0.03
                     10                     11                     12
                      A                      A                      A
 Frequencies --    603.2116               773.3240               821.4572
 Red. masses --      4.4536                 6.1959                 2.6297
 Frc consts  --      0.9548                 2.1831                 1.0455
 IR Inten    --      5.6899                 7.0967                13.8269
 RamAct Fr= 1--      2.0741                 8.1328                 3.5759
  Dep-P Fr= 1--      0.6054                 0.0634                 0.0378
  Dep-U Fr= 1--      0.7542                 0.1192                 0.0728
 Alpha2 Fr= 1--      0.0055                 0.1556                 0.0727
 Beta2  Fr= 1--      0.2607                 0.1616                 0.0434
 AlphaG Fr= 1--      0.0029                 0.0075                -0.1435
 Gamma2 Fr= 1--      0.5018                -0.0135                -0.0225
 Delta2 Fr= 1--     -0.2175                 0.1142                 0.0456
 Raman1 Fr= 1--       8.297                 32.531                 14.304
 ROA1   Fr= 1--      41.216                  2.360                 -0.705
 CID1   Fr= 1--       4.968                  0.073                 -0.049
 Raman2 Fr= 1--       3.129                  1.939                  0.520
 ROA2   Fr= 1--      13.784                 -1.236                 -0.905
 CID2   Fr= 1--       4.406                 -0.638                 -1.740
 Raman3 Fr= 1--       6.257                  3.878                  1.041
 ROA3   Fr= 1--      41.216                  2.360                 -0.705
 CID3   Fr= 1--       6.587                  0.609                 -0.677
 RC180  Fr= 1--       0.508                 -0.762                 -0.854
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.27   0.13  -0.14    -0.20  -0.10   0.07    -0.05   0.02   0.03
     2   6     0.21   0.05   0.04    -0.07  -0.01  -0.04     0.06   0.10   0.21
     3   6     0.11  -0.09   0.17     0.33  -0.15   0.12    -0.04  -0.07  -0.19
     4   8    -0.14   0.06   0.02     0.15   0.21  -0.15     0.07   0.05   0.04
     5   8    -0.12  -0.07  -0.04     0.05   0.04   0.02    -0.05  -0.05  -0.09
     6   7    -0.11   0.06  -0.00    -0.04   0.15  -0.03     0.03   0.06   0.00
     7   8    -0.06  -0.13  -0.03    -0.16  -0.22   0.04     0.00  -0.06   0.05
     8   1    -0.02   0.08   0.07    -0.20   0.21  -0.05     0.35  -0.00   0.17
     9   1     0.16   0.20  -0.03    -0.22  -0.13   0.03     0.08  -0.06  -0.12
    10   1     0.37   0.28  -0.16    -0.24  -0.14   0.06    -0.22  -0.21   0.03
    11   1    -0.31   0.01   0.11    -0.34   0.09   0.17    -0.29  -0.08  -0.45
    12   1    -0.25  -0.16   0.10     0.17   0.33  -0.18    -0.12  -0.40   0.12
    13   1    -0.36  -0.11   0.06    -0.00   0.14  -0.00    -0.17   0.16  -0.25
    14   1    -0.06   0.01  -0.18     0.01  -0.02   0.12     0.02  -0.03  -0.02
                     13                     14                     15
                      A                      A                      A
 Frequencies --    861.6314               882.8379               937.9882
 Red. masses --      1.6808                 1.5180                 1.2996
 Frc consts  --      0.7352                 0.6971                 0.6737
 IR Inten    --     96.1183                55.0206                71.5987
 RamAct Fr= 1--      0.8502                 4.2323                 1.7340
  Dep-P Fr= 1--      0.6998                 0.3044                 0.1820
  Dep-U Fr= 1--      0.8234                 0.4667                 0.3079
 Alpha2 Fr= 1--      0.0007                 0.0428                 0.0247
 Beta2  Fr= 1--      0.1167                 0.3292                 0.0890
 AlphaG Fr= 1--      0.0101                 0.0504                 0.0181
 Gamma2 Fr= 1--     -0.6309                -0.0500                -0.2576
 Delta2 Fr= 1--     -0.2045                 0.1966                -0.0703
 Raman1 Fr= 1--       3.401                 16.929                  6.936
 ROA1   Fr= 1--     -67.107                  1.488                -26.976
 CID1   Fr= 1--     -19.733                  0.088                 -3.889
 Raman2 Fr= 1--       1.400                  3.950                  1.068
 ROA2   Fr= 1--     -13.505                 -2.774                 -5.620
 CID2   Fr= 1--      -9.646                 -0.702                 -5.262
 Raman3 Fr= 1--       2.800                  7.901                  2.136
 ROA3   Fr= 1--     -67.107                  1.488                -26.976
 CID3   Fr= 1--     -23.965                  0.188                -12.630
 RC180  Fr= 1--       0.647                 -0.067                 -0.384
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.08  -0.02    -0.05  -0.08   0.04    -0.04   0.11  -0.02
     2   6    -0.05   0.08   0.04     0.09  -0.02   0.05    -0.04  -0.01  -0.03
     3   6    -0.00  -0.04  -0.08    -0.02   0.00  -0.02     0.01  -0.00   0.02
     4   8     0.02   0.03  -0.04    -0.04  -0.01  -0.02     0.01   0.02  -0.03
     5   8    -0.02  -0.02  -0.01    -0.01  -0.00  -0.03     0.01  -0.01   0.00
     6   7    -0.08  -0.11   0.05     0.03   0.08  -0.08     0.07  -0.03  -0.02
     7   8     0.00  -0.04   0.04     0.01   0.01   0.02    -0.01  -0.01   0.00
     8   1    -0.07   0.04   0.05     0.23   0.04   0.02    -0.13  -0.08   0.00
     9   1     0.24   0.06  -0.07    -0.29  -0.09   0.06     0.40   0.03  -0.18
    10   1    -0.02  -0.06   0.05    -0.00   0.06  -0.10    -0.19  -0.26   0.25
    11   1     0.24   0.14   0.69     0.37   0.15   0.69     0.12   0.06   0.15
    12   1     0.21   0.00  -0.13    -0.32  -0.05   0.15    -0.39  -0.18   0.27
    13   1     0.40   0.27  -0.15    -0.05  -0.06   0.06    -0.27  -0.34   0.19
    14   1     0.03  -0.00   0.03    -0.05  -0.01  -0.09     0.10  -0.04   0.24
                     16                     17                     18
                      A                      A                      A
 Frequencies --    989.0197              1083.3586              1103.3671
 Red. masses --      2.5433                 1.8270                 2.7186
 Frc consts  --      1.4657                 1.2634                 1.9500
 IR Inten    --     80.8867                18.5533                62.1767
 RamAct Fr= 1--      3.2447                 2.3143                 2.6239
  Dep-P Fr= 1--      0.7482                 0.4163                 0.2788
  Dep-U Fr= 1--      0.8560                 0.5878                 0.4360
 Alpha2 Fr= 1--      0.0001                 0.0162                 0.0286
 Beta2  Fr= 1--      0.4629                 0.2267                 0.1907
 AlphaG Fr= 1--      0.0007                -0.0222                 0.0104
 Gamma2 Fr= 1--      0.0725                 0.2102                 0.0977
 Delta2 Fr= 1--      0.0094                -0.3775                 0.0674
 Raman1 Fr= 1--      12.979                  9.257                 10.496
 ROA1   Fr= 1--       7.262                  8.102                 11.541
 CID1   Fr= 1--       0.560                  0.875                  1.100
 Raman2 Fr= 1--       5.555                  2.721                  2.288
 ROA2   Fr= 1--       1.665                  8.066                  1.807
 CID2   Fr= 1--       0.300                  2.965                  0.790
 Raman3 Fr= 1--      11.109                  5.442                  4.576
 ROA3   Fr= 1--       7.262                  8.102                 11.541
 CID3   Fr= 1--       0.654                  1.489                  2.522
 RC180  Fr= 1--       0.712                  0.176                 -0.128
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09  -0.05  -0.17     0.09  -0.02   0.13     0.11   0.07   0.19
     2   6    -0.13  -0.05   0.09    -0.10   0.09  -0.01    -0.11  -0.19   0.04
     3   6    -0.05  -0.03  -0.09    -0.06  -0.03  -0.00     0.01   0.01  -0.01
     4   8     0.05   0.03  -0.02     0.04   0.04  -0.02     0.01  -0.01  -0.01
     5   8     0.04   0.03   0.17    -0.01  -0.01  -0.08    -0.03  -0.02  -0.16
     6   7     0.05   0.08  -0.05     0.06  -0.07   0.01     0.00   0.11  -0.05
     7   8     0.00  -0.03   0.02     0.01  -0.04   0.00    -0.01   0.02   0.00
     8   1    -0.59  -0.28   0.21    -0.15   0.42  -0.06    -0.38  -0.44   0.14
     9   1    -0.11   0.09   0.09    -0.03   0.15   0.42     0.06   0.03   0.13
    10   1     0.15   0.14  -0.30     0.01   0.11  -0.24     0.32   0.22   0.38
    11   1     0.04   0.02   0.04     0.06   0.03  -0.07     0.01  -0.00   0.03
    12   1    -0.23  -0.18   0.14    -0.11   0.11   0.10    -0.01  -0.02  -0.04
    13   1    -0.12   0.08  -0.14    -0.15  -0.35   0.26     0.02   0.24  -0.19
    14   1    -0.17   0.05  -0.24    -0.16   0.01  -0.41     0.17  -0.04   0.22
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1180.1003              1215.7691              1234.6811
 Red. masses --      1.3297                 2.5575                 1.5549
 Frc consts  --      1.0911                 2.2273                 1.3965
 IR Inten    --      3.5797                18.7585                12.9616
 RamAct Fr= 1--      1.6810                 4.9431                 2.0288
  Dep-P Fr= 1--      0.7123                 0.3595                 0.7441
  Dep-U Fr= 1--      0.8320                 0.5289                 0.8533
 Alpha2 Fr= 1--      0.0011                 0.0421                 0.0002
 Beta2  Fr= 1--      0.2331                 0.4357                 0.2885
 AlphaG Fr= 1--     -0.0048                 0.0314                -0.0021
 Gamma2 Fr= 1--      1.5270                -1.4610                 0.2401
 Delta2 Fr= 1--     -0.1660                -0.1995                 0.5584
 Raman1 Fr= 1--       6.724                 19.772                  8.115
 ROA1   Fr= 1--     141.282               -146.637                 40.915
 CID1   Fr= 1--      21.011                 -7.416                  5.042
 Raman2 Fr= 1--       2.797                  5.229                  3.462
 ROA2   Fr= 1--      37.977                -33.467                  1.294
 CID2   Fr= 1--      13.577                 -6.400                  0.374
 Raman3 Fr= 1--       5.594                 10.458                  6.925
 ROA3   Fr= 1--     141.282               -146.637                 40.915
 CID3   Fr= 1--      25.255                -14.022                  5.909
 RC180  Fr= 1--       0.664                  0.058                  0.707
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01  -0.05    -0.01  -0.01   0.02    -0.01  -0.09   0.01
     2   6     0.03  -0.05   0.10    -0.01   0.03   0.02     0.04   0.14  -0.10
     3   6    -0.07  -0.01  -0.03     0.24   0.02  -0.19    -0.03  -0.01  -0.01
     4   8     0.03   0.02  -0.00    -0.08  -0.12   0.07    -0.01   0.02   0.00
     5   8    -0.01  -0.01   0.01    -0.00   0.01  -0.01    -0.01   0.01  -0.02
     6   7    -0.01  -0.01  -0.05     0.01  -0.02   0.01     0.03  -0.02   0.06
     7   8     0.01  -0.01   0.01    -0.02   0.09   0.01     0.01  -0.04   0.00
     8   1    -0.15   0.45   0.05    -0.46   0.37   0.04    -0.42   0.05   0.00
     9   1    -0.16  -0.16  -0.31    -0.04   0.02   0.07    -0.29  -0.17  -0.10
    10   1     0.18   0.07   0.20    -0.03  -0.01  -0.03     0.35   0.26   0.24
    11   1     0.07   0.02  -0.09    -0.56  -0.20   0.32     0.09   0.03  -0.06
    12   1     0.13   0.45  -0.17    -0.05   0.06   0.03    -0.12  -0.35   0.17
    13   1    -0.02  -0.26   0.27    -0.12  -0.15   0.10     0.00   0.10  -0.13
    14   1     0.14  -0.01   0.30     0.02  -0.00   0.06     0.18  -0.02   0.41
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1304.5257              1381.2243              1397.0290
 Red. masses --      1.6229                 1.2855                 1.2898
 Frc consts  --      1.6272                 1.4449                 1.4831
 IR Inten    --      6.4158                18.2652                42.6163
 RamAct Fr= 1--      5.6357                 5.1533                 0.5895
  Dep-P Fr= 1--      0.4450                 0.7500                 0.7238
  Dep-U Fr= 1--      0.6159                 0.8571                 0.8397
 Alpha2 Fr= 1--      0.0352                 0.0000                 0.0003
 Beta2  Fr= 1--      0.5785                 0.7362                 0.0825
 AlphaG Fr= 1--     -0.0245                 0.0000                 0.0020
 Gamma2 Fr= 1--     -0.6878                 0.5571                 0.1463
 Delta2 Fr= 1--     -0.5498                -1.5321                 0.4400
 Raman1 Fr= 1--      22.543                 20.613                  2.358
 ROA1   Fr= 1--     -83.627                  4.453                 28.121
 CID1   Fr= 1--      -3.710                  0.216                 11.926
 Raman2 Fr= 1--       6.942                  8.834                  0.990
 ROA2   Fr= 1--     -12.110                 25.626                 -0.009
 CID2   Fr= 1--      -1.744                  2.901                 -0.009
 Raman3 Fr= 1--      13.884                 17.669                  1.980
 ROA3   Fr= 1--     -83.627                  4.453                 28.121
 CID3   Fr= 1--      -6.023                  0.252                 14.202
 RC180  Fr= 1--       0.232                  0.714                  0.679
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09  -0.01  -0.04    -0.02   0.07   0.02    -0.08  -0.07  -0.07
     2   6    -0.20   0.02   0.01    -0.00  -0.09  -0.04     0.01  -0.05   0.02
     3   6     0.05   0.00   0.03    -0.01  -0.01   0.00    -0.04   0.00   0.01
     4   8     0.01  -0.02  -0.01     0.00   0.00  -0.00     0.03  -0.00  -0.01
     5   8    -0.02   0.00   0.01     0.04  -0.04   0.02     0.00   0.02  -0.02
     6   7     0.04  -0.00   0.01     0.01   0.02   0.05    -0.00   0.01   0.02
     7   8    -0.00   0.01  -0.01    -0.00   0.01  -0.00     0.01   0.01  -0.00
     8   1     0.72   0.09  -0.18    -0.08   0.54  -0.14     0.15   0.33  -0.07
     9   1    -0.29  -0.14  -0.22    -0.09  -0.14  -0.32     0.54   0.28   0.43
    10   1     0.21   0.11   0.02     0.07   0.05   0.28     0.29   0.28   0.15
    11   1    -0.20  -0.06   0.14     0.02   0.01   0.00    -0.20  -0.06   0.12
    12   1    -0.12  -0.07   0.11    -0.07  -0.25   0.12    -0.03  -0.07   0.04
    13   1    -0.09   0.01  -0.07     0.02   0.21  -0.19    -0.00   0.08  -0.07
    14   1     0.08  -0.02   0.24    -0.17   0.02  -0.50     0.06   0.00   0.13
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1403.0479              1424.0577              1494.1842
 Red. masses --      1.2986                 1.5290                 1.0835
 Frc consts  --      1.5062                 1.8269                 1.4253
 IR Inten    --    158.7730               238.1005                 6.9507
 RamAct Fr= 1--      2.1908                 2.4664                 4.4541
  Dep-P Fr= 1--      0.6570                 0.0788                 0.7341
  Dep-U Fr= 1--      0.7930                 0.1461                 0.8467
 Alpha2 Fr= 1--      0.0036                 0.0455                 0.0012
 Beta2  Fr= 1--      0.2895                 0.0601                 0.6285
 AlphaG Fr= 1--     -0.0046                -0.0158                -0.0029
 Gamma2 Fr= 1--      0.9464                 0.2150                -0.0694
 Delta2 Fr= 1--      0.7562                 0.2223                -0.1337
 Raman1 Fr= 1--       8.763                  9.866                 17.817
 ROA1   Fr= 1--     115.049                 27.753                -10.941
 CID1   Fr= 1--      13.129                  2.813                 -0.614
 Raman2 Fr= 1--       3.474                  0.721                  7.543
 ROA2   Fr= 1--      16.663                  3.382                 -0.596
 CID2   Fr= 1--       4.796                  4.693                 -0.079
 Raman3 Fr= 1--       6.949                  1.441                 15.085
 ROA3   Fr= 1--     115.049                 27.753                -10.941
 CID3   Fr= 1--      16.556                 19.255                 -0.725
 RC180  Fr= 1--       0.586                 -0.708                  0.693
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.01  -0.01    -0.06  -0.01  -0.03     0.04   0.01  -0.07
     2   6    -0.02  -0.09  -0.01    -0.05   0.05   0.04     0.01  -0.00  -0.00
     3   6     0.06   0.02  -0.03     0.12   0.02  -0.05    -0.01  -0.01   0.00
     4   8    -0.06   0.01   0.02    -0.08   0.01   0.04     0.00   0.00  -0.00
     5   8    -0.03   0.03  -0.00     0.03  -0.02   0.00     0.00   0.00  -0.01
     6   7     0.01   0.01   0.03     0.01  -0.02  -0.02    -0.00  -0.00   0.00
     7   8    -0.01  -0.03   0.01    -0.02  -0.04   0.01     0.00   0.00  -0.00
     8   1     0.00   0.41  -0.10     0.17  -0.18   0.05     0.01   0.04  -0.01
     9   1     0.06   0.07   0.14     0.14   0.05   0.04    -0.46   0.29   0.45
    10   1    -0.22  -0.17  -0.36     0.33   0.26   0.40    -0.07  -0.47   0.52
    11   1     0.50   0.16  -0.27     0.53   0.16  -0.31     0.00   0.00   0.00
    12   1    -0.04  -0.12   0.07     0.01   0.17  -0.04     0.00  -0.00   0.00
    13   1     0.03   0.17  -0.15    -0.03  -0.09   0.05     0.01   0.02  -0.02
    14   1     0.12  -0.01   0.36    -0.10   0.01  -0.29     0.01   0.00  -0.02
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1654.2561              1828.2977              3038.4971
 Red. masses --      1.0927                 9.4761                 1.0772
 Frc consts  --      1.7618                18.6627                 5.8598
 IR Inten    --     36.9986               299.7617                 6.7302
 RamAct Fr= 1--      3.1117                12.9406                47.4957
  Dep-P Fr= 1--      0.6807                 0.2310                 0.6376
  Dep-U Fr= 1--      0.8101                 0.3753                 0.7787
 Alpha2 Fr= 1--      0.0038                 0.1616                 0.0965
 Beta2  Fr= 1--      0.4201                 0.8095                 6.1644
 AlphaG Fr= 1--     -0.0030                 0.1279                 0.0088
 Gamma2 Fr= 1--      0.2671                 0.6313                 1.3845
 Delta2 Fr= 1--      0.0514                -0.0824                 1.1690
 Raman1 Fr= 1--      12.447                 51.763                189.983
 ROA1   Fr= 1--      27.283                 57.969                170.322
 CID1   Fr= 1--       2.192                  1.120                  0.897
 Raman2 Fr= 1--       5.041                  9.714                 73.973
 ROA2   Fr= 1--       5.998                 15.810                 23.876
 CID2   Fr= 1--       1.190                  1.628                  0.323
 Raman3 Fr= 1--      10.082                 19.428                147.946
 ROA3   Fr= 1--      27.283                 57.969                170.322
 CID3   Fr= 1--       2.706                  2.984                  1.151
 RC180  Fr= 1--       0.620                 -0.249                  0.557
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.01     0.01   0.02   0.01    -0.02  -0.01   0.02
     2   6     0.03   0.00  -0.00     0.01  -0.04  -0.00    -0.01  -0.01  -0.07
     3   6    -0.01  -0.00   0.01    -0.04   0.71  -0.07     0.00  -0.00  -0.00
     4   8     0.00   0.00  -0.00     0.03  -0.06  -0.00    -0.00   0.00  -0.00
     5   8     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     6   7     0.03  -0.06   0.03     0.00  -0.01   0.00     0.00   0.00   0.00
     7   8     0.00   0.00  -0.00     0.03  -0.43   0.04     0.00   0.00  -0.00
     8   1    -0.03  -0.03   0.01     0.00   0.01  -0.01     0.16   0.15   0.86
     9   1     0.00  -0.01  -0.01    -0.06   0.02  -0.01    -0.02   0.29  -0.18
    10   1    -0.02  -0.01  -0.01    -0.08  -0.08   0.01     0.22  -0.17  -0.10
    11   1    -0.02  -0.01   0.03    -0.45  -0.08   0.24    -0.00  -0.00  -0.00
    12   1    -0.28   0.65   0.15    -0.00   0.03  -0.01    -0.01  -0.00  -0.01
    13   1    -0.34   0.22  -0.55    -0.02  -0.02  -0.00     0.00  -0.00  -0.01
    14   1    -0.00  -0.00   0.00    -0.04  -0.01  -0.08    -0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3052.9221              3096.1255              3438.1170
 Red. masses --      1.0630                 1.1094                 1.0639
 Frc consts  --      5.8373                 6.2656                 7.4095
 IR Inten    --     38.6098                19.4046               254.3440
 RamAct Fr= 1--    170.8948                59.8413                71.4124
  Dep-P Fr= 1--      0.0232                 0.7221                 0.0706
  Dep-U Fr= 1--      0.0453                 0.8386                 0.1319
 Alpha2 Fr= 1--      3.5969                 0.0287                 1.3427
 Beta2  Fr= 1--      1.2904                 8.3640                 1.5701
 AlphaG Fr= 1--     -0.2546                 0.0788                 0.0111
 Gamma2 Fr= 1--     -0.8909                -0.7333                -1.3024
 Delta2 Fr= 1--     -2.3412                 1.5906                 0.6633
 Raman1 Fr= 1--     683.579                239.365                285.650
 ROA1   Fr= 1--    -160.444                -19.495               -103.807
 CID1   Fr= 1--      -0.235                 -0.081                 -0.363
 Raman2 Fr= 1--      15.485                100.368                 18.841
 ROA2   Fr= 1--      -2.651                -30.323                -36.564
 CID2   Fr= 1--      -0.171                 -0.302                 -1.941
 Raman3 Fr= 1--      30.970                200.737                 37.682
 ROA3   Fr= 1--    -160.444                -19.495               -103.807
 CID3   Fr= 1--      -5.181                 -0.097                 -2.755
 RC180  Fr= 1--      -0.909                  0.677                 -0.736
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.02   0.05    -0.05   0.08  -0.01     0.00  -0.00  -0.00
     2   6     0.01   0.01   0.04    -0.00   0.00  -0.00     0.00   0.00  -0.00
     3   6     0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.01   0.00
     4   8     0.00  -0.00   0.00    -0.00   0.00   0.00     0.02  -0.06   0.00
     5   8     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
     6   7     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.01  -0.00   0.00
     7   8     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
     8   1    -0.08  -0.08  -0.43     0.00  -0.00  -0.00     0.00  -0.00   0.00
     9   1    -0.04   0.58  -0.35     0.03  -0.55   0.34    -0.00  -0.01   0.00
    10   1     0.44  -0.34  -0.20     0.57  -0.42  -0.26     0.00   0.00  -0.00
    11   1     0.00   0.00  -0.00     0.00  -0.01   0.00    -0.26   0.95  -0.07
    12   1     0.00   0.00   0.00    -0.00  -0.00   0.00    -0.07  -0.01  -0.11
    13   1    -0.00   0.00   0.00    -0.00  -0.00   0.00    -0.03   0.06   0.05
    14   1    -0.00   0.01   0.00    -0.02   0.01  -0.00     0.00  -0.00  -0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3484.1621              3577.8283              3781.8944
 Red. masses --      1.0524                 1.0910                 1.0661
 Frc consts  --      7.5268                 8.2281                 8.9838
 IR Inten    --      7.6458                13.3337                43.9343
 RamAct Fr= 1--     72.3865                59.1396                46.3946
  Dep-P Fr= 1--      0.0742                 0.4792                 0.1265
  Dep-U Fr= 1--      0.1382                 0.6479                 0.2245
 Alpha2 Fr= 1--      1.3492                 0.3208                 0.7609
 Beta2  Fr= 1--      1.6674                 6.3862                 1.7362
 AlphaG Fr= 1--     -0.0620                 0.2787                 0.2172
 Gamma2 Fr= 1--      1.3831                 1.4337                 1.0431
 Delta2 Fr= 1--      0.6021                -2.2240                 0.6152
 Raman1 Fr= 1--     289.546                236.558                185.578
 ROA1   Fr= 1--     152.041                 66.465                119.824
 CID1   Fr= 1--       0.525                  0.281                  0.646
 Raman2 Fr= 1--      20.009                 76.634                 20.834
 ROA2   Fr= 1--      28.377                 52.200                 20.113
 CID2   Fr= 1--       1.418                  0.681                  0.965
 Raman3 Fr= 1--      40.017                153.268                 41.669
 ROA3   Fr= 1--     152.041                 66.465                119.824
 CID3   Fr= 1--       3.799                  0.434                  2.876
 RC180  Fr= 1--      -0.724                  0.296                 -0.551
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     2   6    -0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
     3   6    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
     4   8     0.00  -0.01   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     5   8     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.03  -0.05  -0.02
     6   7    -0.04   0.02  -0.03     0.00  -0.05  -0.06     0.00   0.00   0.00
     7   8     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     8   1     0.00  -0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
     9   1    -0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00   0.01   0.00
    10   1     0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.01   0.01   0.00
    11   1    -0.04   0.15  -0.01     0.00  -0.02   0.00    -0.00   0.00   0.00
    12   1     0.45   0.06   0.74     0.26   0.02   0.38    -0.00  -0.00  -0.00
    13   1     0.15  -0.34  -0.27    -0.33   0.65   0.50     0.00  -0.00  -0.00
    14   1    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.54   0.78   0.30

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  8 and mass  15.99491
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  7 and mass  14.00307
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   105.04259 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   506.68189 760.814481041.61622
           X            0.99945   0.02814  -0.01731
           Y           -0.02800   0.99958   0.00801
           Z            0.01753  -0.00752   0.99982
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.17094     0.11384     0.08315
 Rotational constants (GHZ):           3.56188     2.37212     1.73264
 Zero-point vibrational energy     298785.5 (Joules/Mol)
                                   71.41144 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     90.92   153.99   316.97   426.14   500.39
          (Kelvin)            531.93   624.98   741.73   799.96   867.89
                             1112.64  1181.89  1239.70  1270.21  1349.56
                             1422.98  1558.71  1587.50  1697.90  1749.22
                             1776.43  1876.92  1987.27  2010.01  2018.67
                             2048.90  2149.80  2380.11  2630.51  4371.72
                             4392.47  4454.63  4946.68  5012.93  5147.70
                             5441.30
 
 Zero-point correction=                           0.113801 (Hartree/Particle)
 Thermal correction to Energy=                    0.121169
 Thermal correction to Enthalpy=                  0.122113
 Thermal correction to Gibbs Free Energy=         0.081993
 Sum of electronic and zero-point Energies=           -399.042925
 Sum of electronic and thermal Energies=              -399.035558
 Sum of electronic and thermal Enthalpies=            -399.034614
 Sum of electronic and thermal Free Energies=         -399.074734
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   76.034             26.353             84.439
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             39.865
 Rotational               0.889              2.981             27.487
 Vibrational             74.257             20.392             17.088
 Vibration     1          0.597              1.972              4.355
 Vibration     2          0.606              1.944              3.322
 Vibration     3          0.647              1.810              1.957
 Vibration     4          0.690              1.681              1.438
 Vibration     5          0.725              1.580              1.176
 Vibration     6          0.742              1.534              1.081
 Vibration     7          0.795              1.395              0.844
 Vibration     8          0.871              1.216              0.620
 Vibration     9          0.911              1.127              0.532
 Vibration    10          0.962              1.025              0.444
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.193178D-37        -37.714042        -86.839791
 Total V=0       0.427474D+15         14.630909         33.688913
 Vib (Bot)       0.201256D-50        -50.696251       -116.732431
 Vib (Bot)    1  0.326676D+01          0.514118          1.183799
 Vib (Bot)    2  0.191477D+01          0.282116          0.649596
 Vib (Bot)    3  0.897760D+00         -0.046840         -0.107853
 Vib (Bot)    4  0.643462D+00         -0.191477         -0.440893
 Vib (Bot)    5  0.531257D+00         -0.274695         -0.632509
 Vib (Bot)    6  0.492531D+00         -0.307566         -0.708197
 Vib (Bot)    7  0.399742D+00         -0.398220         -0.916935
 Vib (Bot)    8  0.314384D+00         -0.502540         -1.157141
 Vib (Bot)    9  0.280626D+00         -0.551871         -1.270731
 Vib (Bot)   10  0.246723D+00         -0.607791         -1.399490
 Vib (V=0)       0.445349D+02          1.648701          3.796274
 Vib (V=0)    1  0.380480D+01          0.580332          1.336265
 Vib (V=0)    2  0.247897D+01          0.394272          0.907845
 Vib (V=0)    3  0.152761D+01          0.184011          0.423701
 Vib (V=0)    4  0.131489D+01          0.118889          0.273752
 Vib (V=0)    5  0.122954D+01          0.089744          0.206643
 Vib (V=0)    6  0.120185D+01          0.079849          0.183858
 Vib (V=0)    7  0.114015D+01          0.056963          0.131161
 Vib (V=0)    8  0.109062D+01          0.037675          0.086750
 Vib (V=0)    9  0.107337D+01          0.030749          0.070802
 Vib (V=0)   10  0.105756D+01          0.024305          0.055963
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.423157D+08          7.626502         17.560670
 Rotational      0.226833D+06          5.355707         12.331970
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3      3  3 3          333                                        1     1    11111  1 111 11                                    
     7      5  4 4          000                                        8     6    44433  3 221 10  9 9 888 7    6 55  4 33 2 2   1   
     8      7  8 3          953                                        2     5    92098  0 318 08  8 3 862 7    0 51  3 74 9 2   06  
     2      8  4 8          638                                        8     4    44371  5 560 33  9 8 321 3    3 66  4 08 6 0   73  
 
     X      X  X X          XXX                                        X     X    XXXXX  X XXX XX  X X XXX X    X XX  X XX X X   XX  
     X           X           X                                         X     X     XXX         X   X X XX             X  X X         
     X           X           X                                         X           XXX         X   X X XX             X              
                 X                                                     X           XX          X   X X XX             X              
                 X                                                     X           XX              X X  X             X              
                 X                                                     X           XX                   X             X              
                 X                                                     X           XX                                 X              
                 X                                                     X           XX                                                
                 X                                                     X           XX                                                
                 X                                                     X           XX                                                
                 X                                                     X           XX                                                
                 X                                                     X           X                                                 
                 X                                                     X           X                                                 
                 X                                                     X           X                                                 
                 X                                                     X           X                                                 
                 X                                                     X           X                                                 
                 X                                                     X                                                             
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000005347   -0.000015151   -0.000030963
      2        6           0.000024133   -0.000000624   -0.000022125
      3        6          -0.000009176    0.000035579    0.000003115
      4        8          -0.000017177    0.000012263    0.000001555
      5        8           0.000000892    0.000007850    0.000030094
      6        7          -0.000000930   -0.000007522   -0.000000191
      7        8           0.000004612   -0.000011958   -0.000000181
      8        1          -0.000007095   -0.000000484    0.000004012
      9        1           0.000001561   -0.000002852    0.000003600
     10        1          -0.000000409    0.000000258   -0.000004125
     11        1           0.000008091   -0.000021923    0.000003150
     12        1          -0.000000170    0.000002120    0.000006210
     13        1           0.000000967   -0.000000688    0.000000993
     14        1           0.000000048    0.000003131    0.000004857
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000035579 RMS     0.000011981
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.600937D+02  0.202883D+00 -0.285986D+01
      2   0.202883D+00  0.637548D+02 -0.108999D+01
      3  -0.285986D+01 -0.108999D+01  0.510319D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.166061D+01  0.761130D+01 -0.516179D+01
      2  -0.125769D+02 -0.436753D+01 -0.128980D+02
      3   0.952647D+01 -0.218772D+01  0.297503D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.137274D+02 -0.505019D+01 -0.167845D+02
      2   0.908001D+01  0.115546D+02 -0.161664D+01
      3   0.464744D+01 -0.650440D+01  0.184012D+02
      4   0.134060D+02 -0.303771D+01 -0.913174D+01
      5   0.168138D+01 -0.101185D+02 -0.277420D+02
      6  -0.447623D+01  0.137147D+02  0.941224D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.449823D+00 -0.352583D+01 -0.994240D+00 -0.416842D+01  0.109702D+01
      2  -0.352583D+01  0.437513D-02  0.153301D+01  0.109702D+01  0.150040D+01
      3  -0.994240D+00  0.153301D+01  0.113418D+01  0.137089D+01 -0.306598D+01
                 6             7             8             9            10 
      1   0.137089D+01 -0.150080D+01  0.144307D+01  0.261182D+01  0.560339D-01
      2  -0.306598D+01  0.144307D+01 -0.247819D+01  0.221041D+01  0.355731D+01
      3   0.183898D+01  0.261182D+01  0.221041D+01  0.139154D+01  0.230510D+00
                11            12            13            14            15 
      1   0.355731D+01  0.230510D+00  0.304156D+01 -0.636260D+00 -0.665465D+00
      2   0.644580D-01 -0.933289D+00 -0.636260D+00 -0.210960D+01  0.127267D+01
      3  -0.933289D+00 -0.154069D+01 -0.665465D+00  0.127267D+01 -0.115971D+01
                16            17            18            19            20 
      1   0.891229D+00 -0.449589D-01 -0.110113D+01  0.128923D+01 -0.232500D+01
      2  -0.449589D-01  0.104583D+01 -0.190278D+01 -0.232500D+01  0.976791D-01
      3  -0.110113D+01 -0.190278D+01 -0.565831D+01  0.303187D+00  0.782595D+00
                21            22            23            24            25 
      1   0.303187D+00 -0.607227D+00 -0.188549D+00  0.850024D+00  0.344377D-01
      2   0.782595D+00 -0.188549D+00  0.663868D+01 -0.591342D+00  0.103921D+01
      3   0.378408D+00  0.850024D+00 -0.591342D+00  0.615895D+00  0.225518D+00
                26            27            28            29            30 
      1   0.103921D+01  0.225518D+00  0.702820D+01  0.107111D+01 -0.164720D+01
      2  -0.118406D+01  0.294961D+00  0.107111D+01  0.197869D+01 -0.401733D+00
      3   0.294961D+00  0.313744D+00 -0.164720D+01 -0.401733D+00  0.135517D+01
                31            32            33            34            35 
      1  -0.201984D+01  0.316176D+01  0.286401D+00 -0.167064D+01 -0.440770D+00
      2   0.316176D+01 -0.246082D+01 -0.473930D+00 -0.440770D+00  0.460360D-01
      3   0.286401D+00 -0.473930D+00  0.110014D+00  0.201145D+01  0.880958D+00
                36            37            38            39            40 
      1   0.201145D+01 -0.328355D+01  0.343350D+00 -0.145114D+01  0.171643D+01
      2   0.880958D+00  0.343350D+00 -0.192606D+01 -0.106228D+01 -0.163684D+01
      3  -0.232243D+01 -0.145114D+01 -0.106228D+01 -0.197711D+01 -0.888092D+00
                41            42            43            44            45 
      1  -0.163684D+01 -0.888092D+00 -0.133350D+01 -0.151590D+01 -0.289899D+01
      2   0.178402D+01  0.457622D+00 -0.151590D+01  0.142238D+00 -0.692266D+00
      3   0.457622D+00  0.132734D+01 -0.289899D+01 -0.692266D+00 -0.380315D+01
                46            47            48            49            50 
      1   0.966450D+00 -0.883241D+00  0.424671D+00 -0.581390D+00  0.255728D+01
      2  -0.883241D+00  0.317351D+01  0.374889D+00  0.255728D+01  0.215439D+01
      3   0.424671D+00  0.374889D+00  0.250959D+01  0.598027D+00 -0.247999D+01
                51            52            53            54            55 
      1   0.598027D+00  0.339142D+00  0.656088D+00  0.234649D+01  0.359121D+00
      2  -0.247999D+01  0.656088D+00 -0.293284D+01 -0.318937D-01 -0.264496D+01
      3   0.223785D+00  0.234649D+01 -0.318937D-01  0.134073D+01  0.330449D+00
                56            57            58            59            60 
      1  -0.264496D+01  0.330449D+00 -0.373659D+01  0.108842D+01 -0.178059D+00
      2   0.134031D+01 -0.532814D+00  0.108842D+01 -0.137310D+02  0.874816D+00
      3  -0.532814D+00  0.767819D-01 -0.178059D+00  0.874816D+00 -0.268812D+01
                61            62            63            64            65 
      1   0.554032D+00 -0.410781D+00  0.289045D+00  0.546699D+00 -0.177245D+00
      2  -0.410781D+00  0.628237D+00 -0.299133D+01 -0.177245D+00  0.324688D+00
      3   0.289045D+00 -0.299133D+01  0.858602D+00  0.140333D+01  0.418990D+00
                66            67            68            69            70 
      1   0.140333D+01 -0.299686D+00  0.312054D+00  0.334123D+00  0.171528D+01
      2   0.418990D+00  0.312054D+00  0.148200D+01  0.127974D+01  0.115697D+00
      3   0.100958D+01  0.334123D+00  0.127974D+01  0.101365D+01  0.821361D+00
                71            72            73            74            75 
      1   0.115697D+00  0.821361D+00  0.235166D+00 -0.510847D+00  0.815290D+00
      2   0.174367D+01  0.160384D+01 -0.510847D+00 -0.407955D+00 -0.370228D-01
      3   0.160384D+01  0.854027D+01  0.815290D+00 -0.370228D-01  0.563525D-01
                76            77            78            79            80 
      1  -0.129005D+01 -0.117283D+01  0.401142D+00  0.109135D+01  0.372880D+00
      2  -0.117283D+01 -0.536187D+01  0.270850D+01  0.372880D+00  0.247663D+01
      3   0.401142D+00  0.270850D+01 -0.301751D+01 -0.657483D+00 -0.245159D+01
                81            82            83            84            85 
      1  -0.657483D+00 -0.592829D+01  0.191009D+01  0.197542D+01  0.335626D+01
      2  -0.245159D+01  0.191009D+01 -0.149194D+01 -0.756577D+00 -0.184972D+01
      3   0.330919D+01  0.197542D+01 -0.756577D+00 -0.194084D+01 -0.106061D+01
                86            87            88            89            90 
      1  -0.184972D+01 -0.106061D+01  0.193221D+01 -0.553962D+00 -0.196982D+01
      2   0.202155D+01  0.134056D+01 -0.553962D+00  0.105561D+01  0.673177D+00
      3   0.134056D+01  0.125155D+01 -0.196982D+01  0.673177D+00  0.162066D+01
                91            92            93            94            95 
      1  -0.371641D+00  0.171147D+01  0.215764D+00  0.423238D+01 -0.535310D+00
      2   0.171147D+01 -0.567868D+00 -0.195981D+00 -0.535310D+00  0.492746D+01
      3   0.215764D+00 -0.195981D+00  0.281908D+00 -0.891256D+00 -0.522327D+00
                96            97            98            99           100 
      1  -0.891256D+00 -0.671246D-01 -0.248118D+00  0.632709D+00 -0.121186D+01
      2  -0.522327D+00 -0.248118D+00 -0.391504D+00  0.549780D+00  0.641289D+00
      3   0.109642D+01  0.632709D+00  0.549780D+00 -0.773788D+00 -0.154934D+01
               101           102           103           104           105 
      1   0.641289D+00 -0.154934D+01  0.201617D+00 -0.591397D+00  0.108795D+00
      2  -0.132566D+01  0.540824D+00 -0.591397D+00  0.188998D+00 -0.568064D+00
      3   0.540824D+00 -0.202170D+01  0.108795D+00 -0.568064D+00  0.764361D-01
               106           107           108           109           110 
      1  -0.242860D+01  0.244254D+00 -0.182658D+01 -0.770267D+00  0.165375D+01
      2   0.244254D+00 -0.194340D+01  0.110024D+01  0.165375D+01 -0.268669D+01
      3  -0.182658D+01  0.110024D+01 -0.441283D+01  0.348639D+00 -0.579192D+00
               111           112           113           114           115 
      1   0.348639D+00  0.207198D+01 -0.234399D+01 -0.712567D+00  0.100667D+01
      2  -0.579192D+00 -0.234399D+01  0.650766D+01  0.171784D+01 -0.105411D+01
      3  -0.631084D+00 -0.712567D+00  0.171784D+01  0.150823D+01 -0.802638D+00
               116           117           118           119           120 
      1  -0.105411D+01 -0.802638D+00  0.153453D+01 -0.821237D+00 -0.405325D+00
      2   0.331814D+01  0.179323D+01 -0.821237D+00  0.142246D+01  0.848587D+00
      3   0.179323D+01  0.155851D+01 -0.405325D+00  0.848587D+00  0.130946D+01
               121           122           123           124           125 
      1  -0.191703D+01  0.738371D+00  0.446644D+00 -0.563692D+00  0.397392D+00
      2   0.738371D+00 -0.354189D+01 -0.195010D+01  0.397392D+00 -0.152640D+01
      3   0.446644D+00 -0.195010D+01 -0.219696D+01  0.318258D+00 -0.103673D+01
               126 
      1   0.318258D+00
      2  -0.103673D+01
      3  -0.196273D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.536721D+01 -0.965045D+00  0.183481D+01 -0.963530D-01 -0.590959D+00
      2   0.733059D+01  0.285387D+01  0.121647D+01  0.518643D+01  0.482595D+01
      3  -0.693863D+01  0.365069D+00  0.302924D+01  0.654156D+01  0.553250D+01
                 6             7             8             9            10 
      1  -0.443560D+01  0.166531D+01 -0.263526D+01  0.351091D+01  0.440457D+01
      2  -0.423283D+01 -0.244317D+01 -0.408708D+01 -0.287073D+01 -0.393966D+01
      3  -0.550403D+01  0.147019D+01 -0.441137D+01  0.266950D+01  0.145384D+01
                11            12            13            14            15 
      1   0.732302D+00  0.116641D+00  0.593370D+00 -0.907277D+00  0.873327D+00
      2  -0.336161D+01  0.274941D+01 -0.581916D+01 -0.214603D+01 -0.756443D+00
      3  -0.458378D+01 -0.115559D+01  0.173644D+01  0.162107D+01  0.113557D+01
                16            17            18            19            20 
      1   0.636622D+00  0.586152D+01 -0.801369D+00 -0.118240D+01  0.261615D+01
      2  -0.230921D+01 -0.109886D+01 -0.447762D+00 -0.899496D+01  0.165130D+01
      3   0.181706D+01  0.160921D+01 -0.715693D+00  0.482448D+01 -0.367637D+01
                21            22            23            24            25 
      1   0.429562D+00  0.355662D+01  0.166870D+01  0.810847D+01 -0.157543D+01
      2  -0.271067D+01 -0.165278D+01  0.122743D+01  0.178163D+01 -0.158610D+02
      3  -0.303822D+00 -0.553913D+01 -0.926384D+01 -0.266382D+01 -0.672403D-01
                26            27            28            29            30 
      1   0.823568D+01 -0.159288D+01  0.126974D+01 -0.343213D+01 -0.227286D+01
      2   0.288568D+01  0.700554D+01  0.143768D+01 -0.162311D+01  0.713219D+01
      3  -0.283280D+01  0.105393D-01  0.260178D+01 -0.121091D+02  0.398175D+00
                31            32            33            34            35 
      1  -0.289989D+01  0.355986D+01 -0.340737D+01  0.350646D+00  0.271862D+01
      2  -0.188811D+01  0.115811D+01 -0.338230D+00  0.512314D+01 -0.507031D+00
      3  -0.787044D+01  0.126887D+02  0.112811D+01 -0.435119D+00  0.228818D+01
                36            37            38            39            40 
      1   0.752310D+00 -0.147860D+01  0.302677D+01 -0.179934D+01  0.104711D+01
      2  -0.566645D+01 -0.620858D+00  0.393258D+01  0.100065D+02  0.205505D+01
      3  -0.146000D+01  0.493955D+01 -0.789949D+01 -0.268552D+01 -0.342728D+01
                41            42            43            44            45 
      1  -0.412553D+01 -0.445546D+01 -0.296529D+00  0.426812D+01 -0.481843D+01
      2  -0.211387D+01 -0.191294D+01 -0.580578D+00  0.977074D-01  0.794739D+01
      3   0.448990D+01  0.123920D+01 -0.113344D+01 -0.212388D+00  0.551405D+00
                46            47            48            49            50 
      1  -0.153704D+01 -0.244541D+01 -0.553466D+01 -0.310040D+01  0.844051D+01
      2   0.719361D+00 -0.163626D+01  0.498282D+01  0.919525D+00  0.139257D+00
      3   0.207564D+01 -0.810420D+01  0.241119D+01  0.283483D+01  0.401394D+01
                51            52            53            54            55 
      1  -0.416745D+01 -0.634462D+01  0.516032D+01 -0.178719D+01  0.159909D+00
      2   0.677926D+00 -0.236686D+01  0.115677D+01  0.423196D+00  0.185848D+01
      3   0.170088D+01  0.846633D+00  0.266988D+01  0.522965D+01  0.161687D+01
                56            57            58            59            60 
      1   0.186335D+00  0.153486D+01  0.334935D+00 -0.225302D+01 -0.119241D+02
      2  -0.734919D+00  0.334316D+01  0.320476D+01 -0.422502D+00 -0.386336D+01
      3  -0.211011D+01  0.445696D+00  0.133979D+02  0.153428D+02 -0.229782D+00
                61            62            63            64            65 
      1   0.732698D+00  0.502116D+00  0.528370D+00 -0.908948D+00  0.137505D+00
      2   0.533727D+00 -0.459950D+01 -0.660313D+00 -0.251716D+00 -0.502522D-01
      3   0.370325D+00 -0.353407D-01  0.397281D+01  0.998063D-01 -0.576957D+00
                66            67            68            69            70 
      1  -0.270225D+00 -0.112889D+00  0.162307D+01 -0.315179D+00 -0.281795D+00
      2  -0.632716D+00  0.598458D+00 -0.342008D+00 -0.146672D+00 -0.349119D+01
      3   0.926800D+00  0.112001D+01  0.134190D+00  0.239114D+00  0.842012D+00
                71            72            73            74            75 
      1   0.295529D+01 -0.238087D+01 -0.116685D+00 -0.163045D+00  0.852886D-02
      2  -0.465908D+00 -0.214369D+01 -0.235879D+01  0.161151D+00 -0.475813D+00
      3  -0.630394D-01  0.640376D+00 -0.131268D+01 -0.505162D+00 -0.395583D+00
                76            77            78            79            80 
      1  -0.749147D+00 -0.523233D+01 -0.748420D+00  0.183186D+00  0.277635D+01
      2   0.151664D+01 -0.332325D+01  0.467107D+01 -0.180409D+01  0.326835D+01
      3   0.145961D+01 -0.933923D+01  0.447070D+01 -0.695071D+00  0.413304D+01
                81            82            83            84            85 
      1  -0.185198D-01  0.210129D+01 -0.186651D+01 -0.188565D+00 -0.147392D+01
      2  -0.453714D+01  0.219124D+01 -0.383498D+00  0.335817D+01 -0.192909D+01
      3  -0.400363D+01  0.406800D+01 -0.523473D+01 -0.186463D+01 -0.224192D+01
                86            87            88            89            90 
      1   0.222446D+01  0.262804D+00 -0.693450D+00  0.230528D+01  0.347221D+00
      2  -0.690480D+00 -0.211935D+01  0.499883D+00 -0.562227D+00 -0.126775D+01
      3   0.455949D+01  0.262400D+01 -0.108707D+01  0.251654D+01  0.134451D+01
                91            92            93            94            95 
      1  -0.165388D+01  0.256812D+01 -0.107157D+01  0.274625D+01 -0.447710D+01
      2  -0.177860D+01  0.143963D+01 -0.789938D+00  0.164261D+01 -0.284495D+01
      3  -0.334030D+01  0.648817D+01  0.557901D+00  0.992715D+01 -0.172063D+02
                96            97            98            99           100 
      1  -0.521621D+00 -0.965077D+00  0.125955D+01  0.529257D+00  0.351984D+01
      2   0.265500D+01 -0.163483D+01  0.156879D+01 -0.111265D+00 -0.122152D+01
      3   0.250132D+00  0.628647D-02 -0.372480D+00  0.205735D+00 -0.283624D+01
               101           102           103           104           105 
      1   0.111922D+00  0.510825D+01  0.666414D+00  0.171479D+01 -0.206090D+00
      2   0.128628D+00  0.769212D-02 -0.494432D+00 -0.801372D+00 -0.368561D+00
      3  -0.172536D+00 -0.324980D+01  0.380598D+00 -0.157469D+01  0.709464D-01
               106           107           108           109           110 
      1   0.477531D+01 -0.115850D-01  0.894944D+01 -0.601919D+00  0.170404D+01
      2  -0.241237D+01 -0.496138D+00  0.219355D+00  0.367665D+00  0.716619D-01
      3  -0.579768D+01 -0.385205D+00 -0.397994D+01 -0.207413D+01  0.236215D+01
               111           112           113           114           115 
      1   0.206102D+01  0.252988D+01 -0.413330D+01 -0.467045D+01  0.214786D+01
      2   0.373223D+00 -0.323097D+00  0.999389D-01 -0.520653D+00 -0.955231D+00
      3   0.647454D+00  0.613082D+01 -0.389550D+01 -0.191291D+01  0.300323D+01
               116           117           118           119           120 
      1  -0.339551D+01 -0.377275D+01  0.139134D+01 -0.221101D+01  0.435436D-01
      2   0.577022D-01 -0.402583D+00  0.383088D+01 -0.299516D+01 -0.304377D+01
      3  -0.189672D+01 -0.190070D+01 -0.527987D+01  0.387907D+01  0.178481D+01
               121           122           123           124           125 
      1  -0.161178D+01  0.303413D+01  0.904646D-01 -0.232869D+00  0.187744D+01
      2  -0.301681D+01  0.523377D+01  0.447341D+01 -0.234582D+01  0.267981D+01
      3   0.559748D+01 -0.700105D+01 -0.397838D+01  0.859892D+00 -0.300750D+01
               126 
      1   0.816159D-02
      2   0.394247D+01
      3  -0.256456D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.737969D+01  0.110783D+02  0.669241D+01  0.131028D+02  0.104939D+01
      2   0.274216D+01 -0.769525D+01 -0.256630D+01 -0.949587D+01 -0.942885D+00
      3   0.463752D+01 -0.338302D+01 -0.412611D+01 -0.360691D+01 -0.106508D+00
      4   0.133917D+02 -0.261436D+01 -0.648467D+01 -0.451599D+01 -0.273014D+01
      5   0.551499D+01 -0.920888D+01 -0.741124D+01 -0.115116D+02  0.107197D+02
      6  -0.388468D+01 -0.697412D-01  0.822508D+00  0.303629D+01  0.758834D+01
                 6             7             8             9            10 
      1  -0.992354D+01  0.248431D+01 -0.843667D+01 -0.482813D+01 -0.297745D+01
      2   0.729707D+01 -0.269821D+01  0.225069D+01  0.309273D+01  0.615221D+01
      3   0.262647D+01  0.213898D+00  0.618598D+01  0.173541D+01 -0.317476D+01
      4   0.883820D+01 -0.891571D+01  0.538934D+01 -0.509029D+01 -0.246065D+01
      5  -0.386531D+01 -0.162406D+02 -0.570284D+01 -0.256847D+01 -0.589156D-01
      6  -0.918341D+01 -0.162891D+01 -0.118129D+02  0.302230D+01  0.482378D+00
                11            12            13            14            15 
      1  -0.620983D+00  0.332549D+01 -0.458305D+01  0.367857D+01  0.169672D+01
      2   0.834523D+00  0.288419D+01  0.296618D+01 -0.609588D+01  0.244746D+01
      3  -0.213540D+00 -0.620968D+01  0.161686D+01  0.241731D+01 -0.414418D+01
      4   0.381384D+01  0.548412D+00 -0.461786D+01 -0.209282D+01 -0.404545D+00
      5   0.248994D+01  0.228776D+01  0.513132D+01 -0.129717D+01 -0.102762D+01
      6  -0.143178D+01 -0.247205D+01 -0.607551D+00  0.719866D+00 -0.282343D+01
                16            17            18            19            20 
      1  -0.775293D+00  0.289263D+00  0.127029D+02 -0.729745D+01 -0.659104D+01
      2   0.221733D+01  0.985630D+01  0.966557D+01  0.229912D+01  0.568713D+01
      3  -0.144204D+01 -0.101456D+02 -0.223684D+02  0.499833D+01  0.903914D+00
      4   0.361711D+01 -0.190576D+01 -0.118519D+01 -0.506003D+01 -0.277217D+01
      5   0.856778D-01  0.101668D+01 -0.104177D+01  0.453625D+01  0.259218D+01
      6  -0.988176D+00 -0.223798D+01 -0.922554D+01  0.743884D+00  0.179026D+00
                21            22            23            24            25 
      1  -0.846716D+00 -0.193537D+01  0.145346D+02 -0.168591D+01  0.637584D+01
      2  -0.653799D+01  0.462522D+01 -0.266096D+02 -0.268518D+01 -0.645634D+01
      3   0.738470D+01 -0.268985D+01  0.120750D+02  0.437110D+01  0.804970D-01
      4   0.206133D+01 -0.155591D+02  0.183897D+02 -0.228425D+01  0.503741D+01
      5  -0.421278D+01  0.303501D+01 -0.505761D+01  0.110256D+01  0.160402D+01
      6  -0.133239D+01 -0.204732D+01  0.367016D+01 -0.123400D+02  0.169045D+01
                26            27            28            29            30 
      1   0.240378D+01 -0.250770D+01  0.414754D+02  0.466504D+01 -0.459540D+01
      2  -0.398781D+00 -0.383168D+01 -0.263178D+02 -0.686154D+00  0.701247D+01
      3  -0.200500D+01  0.633938D+01 -0.151576D+02 -0.397888D+01 -0.241707D+01
      4   0.207527D+01  0.201908D+01  0.116144D+02  0.120318D+02 -0.210577D+01
      5   0.924009D+00  0.729178D+01 -0.879626D+01 -0.136892D+01  0.140549D+02
      6   0.208814D+01  0.307476D+01 -0.492703D+00 -0.128593D+01  0.333215D+01
                31            32            33            34            35 
      1  -0.455285D+01  0.777869D+01  0.161919D+01 -0.502963D+01 -0.104928D+01
      2   0.568140D+01 -0.338395D+01 -0.416934D+00  0.589346D+01  0.581049D+00
      3  -0.112855D+01 -0.439474D+01 -0.120226D+01 -0.863833D+00  0.468231D+00
      4   0.124044D+02 -0.179702D+01 -0.142965D+01 -0.358876D+01 -0.189165D+01
      5   0.141564D+01 -0.198239D+01  0.579092D+00  0.134349D+02  0.380152D+01
      6  -0.160104D+01  0.921658D+00  0.698743D+01  0.596402D+00  0.495436D+01
                36            37            38            39            40 
      1   0.371322D+01  0.200903D+02 -0.436808D+01  0.898905D+00 -0.595454D+01
      2  -0.103728D+02 -0.118506D+02  0.496972D+01 -0.331816D+01  0.583029D+01
      3   0.665963D+01 -0.823967D+01 -0.601642D+00  0.241925D+01  0.124257D+00
      4   0.274832D+01  0.436059D+01  0.991934D+01  0.368082D+01  0.899166D+01
      5  -0.116603D+02  0.100860D+02  0.233180D+01  0.126295D+02  0.231614D+01
      6  -0.179916D+01  0.253373D-01  0.689767D+01  0.550609D+01  0.388863D+01
                41            42            43            44            45 
      1   0.714793D+01  0.421907D+01  0.508298D+01  0.532624D+01  0.159058D+01
      2  -0.174867D+01 -0.322566D+01 -0.439274D+01 -0.190545D+01 -0.138665D+02
      3  -0.539926D+01 -0.993405D+00 -0.690242D+00 -0.342079D+01  0.122760D+02
      4  -0.812302D+00  0.882033D+00  0.699126D+01  0.251804D+01  0.377323D+01
      5   0.197594D+01 -0.170042D+01  0.180539D+02  0.413017D+01  0.173779D+02
      6  -0.431984D+01  0.219675D+01  0.440088D+01  0.690586D+01  0.295903D+01
                46            47            48            49            50 
      1   0.109441D+02 -0.779536D+01 -0.184551D+01 -0.485004D+01 -0.910341D+01
      2  -0.780569D+01  0.139569D+02  0.395451D+01  0.106862D+02  0.118031D+02
      3  -0.313839D+01 -0.616154D+01 -0.210900D+01 -0.583617D+01 -0.269966D+01
      4   0.232090D+01 -0.272267D+01  0.221239D+01  0.273768D+01  0.102719D+02
      5  -0.207719D+01 -0.433179D+00  0.913847D+00 -0.150521D+01  0.234682D+01
      6   0.173958D+01  0.260532D+01  0.972662D+01  0.319899D+01 -0.136561D+02
                51            52            53            54            55 
      1   0.657892D+01 -0.333027D+01  0.806779D+01 -0.156715D+01  0.514263D+01
      2  -0.109647D+02  0.672758D+01 -0.157648D+02 -0.826711D+00  0.147542D+01
      3   0.438579D+01 -0.339731D+01  0.769701D+01  0.239386D+01 -0.661804D+01
      4   0.237490D+01  0.129191D+01  0.368725D+01  0.893675D+01 -0.944561D+01
      5   0.121737D+01  0.197914D+01  0.181258D+01 -0.365719D+01  0.243935D+01
      6   0.443546D+01  0.923367D+01  0.219594D+00  0.230621D+01 -0.126080D+01
                56            57            58            59            60 
      1  -0.430059D+01  0.127340D-01 -0.630391D+01 -0.290491D+02  0.334536D+01
      2  -0.421016D+00  0.969770D+00 -0.917324D+00  0.517506D+02 -0.100459D+01
      3   0.472160D+01 -0.982504D+00  0.722123D+01 -0.227015D+02 -0.234077D+01
      4   0.156196D+02 -0.185696D+01  0.201021D+02 -0.330816D+02  0.412156D+01
      5  -0.274477D+01  0.584019D+01 -0.177880D+01  0.759000D+01 -0.688462D+01
      6   0.155832D+01 -0.236433D+01  0.305381D+01 -0.531954D+01  0.176218D+02
                61            62            63            64            65 
      1   0.425897D+00  0.101835D+01 -0.653789D+01 -0.127989D+00 -0.126362D+01
      2   0.130440D+01 -0.772111D+00  0.361485D+01 -0.381470D+01  0.428725D+00
      3  -0.173030D+01 -0.246242D+00  0.292303D+01  0.394269D+01  0.834893D+00
      4  -0.175720D+01  0.193952D+01 -0.772248D+01  0.725023D+00  0.204841D+01
      5   0.585417D+01 -0.820391D+01  0.285030D+01  0.129557D+01  0.115616D+01
      6  -0.241588D+01  0.144764D+02 -0.310091D+01  0.209467D+01  0.157423D+01
                66            67            68            69            70 
      1  -0.249791D+01 -0.172505D+00 -0.504276D+01 -0.301153D+01 -0.145234D+01
      2  -0.173956D+01 -0.430219D+00  0.107442D+01  0.743217D+00 -0.891119D+00
      3   0.423747D+01  0.602723D+00  0.396834D+01  0.226831D+01  0.234346D+01
      4   0.178369D+01  0.235686D+01  0.243750D+00  0.300060D+00  0.662346D+00
      5   0.665943D+01  0.317546D+00  0.548662D+00  0.306687D+00  0.558783D+01
      6   0.172296D+01  0.119638D+01  0.386976D+01  0.823748D+01  0.998069D+00
                71            72            73            74            75 
      1  -0.480681D+01 -0.200407D+02  0.973644D+00  0.171745D+01 -0.361630D+01
      2  -0.918022D+00 -0.168735D+02  0.458347D-01 -0.265260D+00  0.159386D+01
      3   0.572483D+01  0.369142D+02 -0.101948D+01 -0.145219D+01  0.202244D+01
      4   0.608440D+00  0.126416D+01  0.147646D+01  0.401974D+01 -0.141693D+01
      5   0.526347D-01  0.150345D+01 -0.301705D+01 -0.126676D+01  0.268697D+01
      6   0.784750D+01  0.135559D+02 -0.225350D+01 -0.336376D+00 -0.624500D-01
                76            77            78            79            80 
      1   0.289958D+01 -0.674321D+01  0.588411D+01 -0.254176D+01  0.503703D+01
      2  -0.105459D+01  0.914331D+01 -0.270951D+01  0.215070D+01 -0.130283D+01
      3  -0.184499D+01 -0.240010D+01 -0.317459D+01  0.391058D+00 -0.373420D+01
      4   0.716969D+01  0.154165D+02 -0.781074D+01 -0.236602D+01 -0.644935D+01
      5  -0.369947D+01 -0.917980D+01  0.100610D+02  0.558080D+01  0.789226D+01
      6  -0.257038D+01 -0.150145D+02  0.125056D+02  0.161734D+01  0.112988D+02
                81            82            83            84            85 
      1  -0.623756D+01  0.299578D+02 -0.834982D+01 -0.813840D+01 -0.130299D+02
      2  -0.160521D+01 -0.177858D+02  0.429578D+01  0.697413D+01  0.734324D+01
      3   0.784278D+01 -0.121721D+02  0.405404D+01  0.116426D+01  0.568665D+01
      4   0.644505D+01 -0.105463D+02  0.898970D+01  0.413430D+01  0.110359D+02
      5  -0.102515D+02 -0.161094D+02  0.573565D+01  0.125406D+02  0.872217D+01
      6  -0.117669D+02  0.294450D+01 -0.270485D+01 -0.115678D+01 -0.339016D+01
                86            87            88            89            90 
      1   0.551972D+01  0.349149D+01 -0.674973D+01  0.150181D+01  0.495575D+01
      2  -0.144781D+01 -0.368446D+01  0.677456D+01 -0.187095D+01 -0.672050D+01
      3  -0.407191D+01  0.192974D+00 -0.248297D-01  0.369131D+00  0.176475D+01
      4  -0.106325D+02 -0.589677D+01  0.337130D+01 -0.421289D+01 -0.396021D+01
      5  -0.709896D+01 -0.733320D+01  0.130974D+02 -0.454837D+01 -0.100912D+02
      6   0.311097D+01  0.385374D+01 -0.181030D+01  0.408158D+01  0.243540D+01
                91            92            93            94            95 
      1  -0.568123D+01  0.299476D+01  0.622196D+00  0.132014D+02 -0.473331D+01
      2   0.652541D+01 -0.608866D+00 -0.131804D+01 -0.846390D+01  0.752326D+01
      3  -0.844186D+00 -0.238590D+01  0.695844D+00 -0.473747D+01 -0.278995D+01
      4   0.449512D+01  0.150791D+01 -0.249766D+00  0.621216D+01  0.143199D+02
      5   0.154747D+01 -0.104992D+01 -0.100899D+01 -0.374608D+01 -0.112791D+01
      6  -0.394579D+00 -0.215159D+00  0.199107D+01 -0.126390D+01 -0.354382D+01
                96            97            98            99           100 
      1  -0.126771D+01  0.979629D+00  0.596724D+00 -0.947267D+00  0.112619D+01
      2   0.128134D+01 -0.594240D+00 -0.218762D+00 -0.189986D+00 -0.662077D+00
      3  -0.136285D-01 -0.385389D+00 -0.377962D+00  0.113725D+01 -0.464108D+00
      4  -0.315835D+01 -0.720587D+00 -0.167115D+01  0.256857D+01 -0.473338D+01
      5   0.492360D+01  0.226372D+01  0.202687D+01 -0.141398D+01  0.414304D+01
      6   0.154640D+01  0.160154D+01  0.249086D+01 -0.194535D+01 -0.499602D+01
               101           102           103           104           105 
      1   0.211858D+01  0.468920D+00  0.494433D+00 -0.587914D+00  0.931138D+00
      2  -0.413369D+01 -0.152322D+01 -0.180280D+01  0.129661D+01 -0.197510D+01
      3   0.201511D+01  0.105430D+01  0.130837D+01 -0.708698D+00  0.104396D+01
      4   0.517382D+01 -0.524148D+01  0.305861D+01 -0.165414D+01  0.152032D+01
      5  -0.146902D+01  0.494897D+01 -0.398648D+00  0.159331D+01 -0.848182D+00
      6   0.270063D+01 -0.804390D+01  0.143499D+01 -0.151768D+01  0.224601D+01
               106           107           108           109           110 
      1   0.663839D+00  0.376615D+01 -0.360964D+01 -0.126392D+01  0.498671D+01
      2  -0.265850D+01 -0.500044D+01 -0.369724D+01  0.548582D+01 -0.120556D+02
      3   0.199466D+01  0.123430D+01  0.730687D+01 -0.422190D+01  0.706890D+01
      4  -0.743858D+01  0.379702D+01 -0.690601D+01 -0.545996D+01  0.106669D+02
      5   0.473881D+01 -0.218370D+01  0.736539D+01 -0.150023D+01  0.181675D+01
      6  -0.671643D+01  0.504445D+01 -0.149609D+02  0.297122D+01 -0.459807D+01
               111           112           113           114           115 
      1   0.930958D+00  0.407929D+01 -0.162043D+02 -0.471640D+01  0.190667D+01
      2  -0.221553D+01 -0.984881D+01  0.317208D+02  0.855447D+01 -0.380736D+01
      3   0.128457D+01  0.576951D+01 -0.155166D+02 -0.383808D+01  0.190068D+01
      4   0.246784D+01  0.991270D+01 -0.135041D+02 -0.423120D+01  0.385438D+01
      5   0.252821D+01  0.724635D+00 -0.226354D+01 -0.156309D+01  0.234100D+01
      6  -0.347761D+01 -0.469272D+01  0.127779D+02  0.852376D+01 -0.450603D+01
               116           117           118           119           120 
      1  -0.854641D+01 -0.548775D+01 -0.485736D+01  0.599920D+01  0.477547D+01
      2   0.138341D+02  0.642294D+01  0.344821D+01 -0.444219D+01 -0.226356D+01
      3  -0.528765D+01 -0.935189D+00  0.140915D+01 -0.155701D+01 -0.251191D+01
      4  -0.662540D+01 -0.428371D+01 -0.475449D+00 -0.192702D+01 -0.623202D+00
      5  -0.234751D+01 -0.220034D+01 -0.863421D+00  0.328974D+00 -0.142539D+01
      6   0.123434D+02  0.890783D+01  0.228070D+01 -0.487328D+01 -0.419188D+01
               121           122           123           124           125 
      1   0.746946D+01 -0.107481D+02 -0.643423D+01  0.386643D+01 -0.444130D+01
      2  -0.484853D+01  0.109231D+02  0.488927D+01 -0.166297D+01  0.235671D+01
      3  -0.262093D+01 -0.175001D+00  0.154497D+01 -0.220347D+01  0.208459D+01
      4   0.804904D+00  0.786584D+01  0.431858D+01 -0.388654D-01  0.274131D+01
      5   0.977315D+00  0.323289D+01  0.503219D+01  0.171301D+01  0.153250D+01
      6  -0.249588D+01  0.962279D+01  0.722429D+01 -0.186974D+01  0.605470D+01
               126 
      1  -0.521993D+01
      2   0.116688D+01
      3   0.405304D+01
      4   0.139272D+01
      5   0.363606D+01
      6   0.544742D+01
 Leave Link  716 at Fri Aug 13 10:56:23 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.600937D+02  0.202883D+00 -0.285986D+01
      2   0.202883D+00  0.637548D+02 -0.108999D+01
      3  -0.285986D+01 -0.108999D+01  0.510319D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.166061D+01  0.761130D+01 -0.516179D+01
      2  -0.125769D+02 -0.436753D+01 -0.128980D+02
      3   0.952647D+01 -0.218772D+01  0.297503D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.137274D+02 -0.505019D+01 -0.167845D+02
      2   0.908001D+01  0.115546D+02 -0.161664D+01
      3   0.464744D+01 -0.650440D+01  0.184012D+02
      4   0.134060D+02 -0.303771D+01 -0.913174D+01
      5   0.168138D+01 -0.101185D+02 -0.277420D+02
      6  -0.447623D+01  0.137147D+02  0.941224D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.449823D+00 -0.352583D+01 -0.994240D+00 -0.416842D+01  0.109702D+01
      2  -0.352583D+01  0.437513D-02  0.153301D+01  0.109702D+01  0.150040D+01
      3  -0.994240D+00  0.153301D+01  0.113418D+01  0.137089D+01 -0.306598D+01
                 6             7             8             9            10 
      1   0.137089D+01 -0.150080D+01  0.144307D+01  0.261182D+01  0.560339D-01
      2  -0.306598D+01  0.144307D+01 -0.247819D+01  0.221041D+01  0.355731D+01
      3   0.183898D+01  0.261182D+01  0.221041D+01  0.139154D+01  0.230510D+00
                11            12            13            14            15 
      1   0.355731D+01  0.230510D+00  0.304156D+01 -0.636260D+00 -0.665465D+00
      2   0.644580D-01 -0.933289D+00 -0.636260D+00 -0.210960D+01  0.127267D+01
      3  -0.933289D+00 -0.154069D+01 -0.665465D+00  0.127267D+01 -0.115971D+01
                16            17            18            19            20 
      1   0.891229D+00 -0.449589D-01 -0.110113D+01  0.128923D+01 -0.232500D+01
      2  -0.449589D-01  0.104583D+01 -0.190278D+01 -0.232500D+01  0.976791D-01
      3  -0.110113D+01 -0.190278D+01 -0.565831D+01  0.303187D+00  0.782595D+00
                21            22            23            24            25 
      1   0.303187D+00 -0.607227D+00 -0.188549D+00  0.850024D+00  0.344377D-01
      2   0.782595D+00 -0.188549D+00  0.663868D+01 -0.591342D+00  0.103921D+01
      3   0.378408D+00  0.850024D+00 -0.591342D+00  0.615895D+00  0.225518D+00
                26            27            28            29            30 
      1   0.103921D+01  0.225518D+00  0.702820D+01  0.107111D+01 -0.164720D+01
      2  -0.118406D+01  0.294961D+00  0.107111D+01  0.197869D+01 -0.401733D+00
      3   0.294961D+00  0.313744D+00 -0.164720D+01 -0.401733D+00  0.135517D+01
                31            32            33            34            35 
      1  -0.201984D+01  0.316176D+01  0.286401D+00 -0.167064D+01 -0.440770D+00
      2   0.316176D+01 -0.246082D+01 -0.473930D+00 -0.440770D+00  0.460360D-01
      3   0.286401D+00 -0.473930D+00  0.110014D+00  0.201145D+01  0.880958D+00
                36            37            38            39            40 
      1   0.201145D+01 -0.328355D+01  0.343350D+00 -0.145114D+01  0.171643D+01
      2   0.880958D+00  0.343350D+00 -0.192606D+01 -0.106228D+01 -0.163684D+01
      3  -0.232243D+01 -0.145114D+01 -0.106228D+01 -0.197711D+01 -0.888092D+00
                41            42            43            44            45 
      1  -0.163684D+01 -0.888092D+00 -0.133350D+01 -0.151590D+01 -0.289899D+01
      2   0.178402D+01  0.457622D+00 -0.151590D+01  0.142238D+00 -0.692266D+00
      3   0.457622D+00  0.132734D+01 -0.289899D+01 -0.692266D+00 -0.380315D+01
                46            47            48            49            50 
      1   0.966450D+00 -0.883241D+00  0.424671D+00 -0.581390D+00  0.255728D+01
      2  -0.883241D+00  0.317351D+01  0.374889D+00  0.255728D+01  0.215439D+01
      3   0.424671D+00  0.374889D+00  0.250959D+01  0.598027D+00 -0.247999D+01
                51            52            53            54            55 
      1   0.598027D+00  0.339142D+00  0.656088D+00  0.234649D+01  0.359121D+00
      2  -0.247999D+01  0.656088D+00 -0.293284D+01 -0.318937D-01 -0.264496D+01
      3   0.223785D+00  0.234649D+01 -0.318937D-01  0.134073D+01  0.330449D+00
                56            57            58            59            60 
      1  -0.264496D+01  0.330449D+00 -0.373659D+01  0.108842D+01 -0.178059D+00
      2   0.134031D+01 -0.532814D+00  0.108842D+01 -0.137310D+02  0.874816D+00
      3  -0.532814D+00  0.767819D-01 -0.178059D+00  0.874816D+00 -0.268812D+01
                61            62            63            64            65 
      1   0.554032D+00 -0.410781D+00  0.289045D+00  0.546699D+00 -0.177245D+00
      2  -0.410781D+00  0.628237D+00 -0.299133D+01 -0.177245D+00  0.324688D+00
      3   0.289045D+00 -0.299133D+01  0.858602D+00  0.140333D+01  0.418990D+00
                66            67            68            69            70 
      1   0.140333D+01 -0.299686D+00  0.312054D+00  0.334123D+00  0.171528D+01
      2   0.418990D+00  0.312054D+00  0.148200D+01  0.127974D+01  0.115697D+00
      3   0.100958D+01  0.334123D+00  0.127974D+01  0.101365D+01  0.821361D+00
                71            72            73            74            75 
      1   0.115697D+00  0.821361D+00  0.235166D+00 -0.510847D+00  0.815290D+00
      2   0.174367D+01  0.160384D+01 -0.510847D+00 -0.407955D+00 -0.370228D-01
      3   0.160384D+01  0.854027D+01  0.815290D+00 -0.370228D-01  0.563525D-01
                76            77            78            79            80 
      1  -0.129005D+01 -0.117283D+01  0.401142D+00  0.109135D+01  0.372880D+00
      2  -0.117283D+01 -0.536187D+01  0.270850D+01  0.372880D+00  0.247663D+01
      3   0.401142D+00  0.270850D+01 -0.301751D+01 -0.657483D+00 -0.245159D+01
                81            82            83            84            85 
      1  -0.657483D+00 -0.592829D+01  0.191009D+01  0.197542D+01  0.335626D+01
      2  -0.245159D+01  0.191009D+01 -0.149194D+01 -0.756577D+00 -0.184972D+01
      3   0.330919D+01  0.197542D+01 -0.756577D+00 -0.194084D+01 -0.106061D+01
                86            87            88            89            90 
      1  -0.184972D+01 -0.106061D+01  0.193221D+01 -0.553962D+00 -0.196982D+01
      2   0.202155D+01  0.134056D+01 -0.553962D+00  0.105561D+01  0.673177D+00
      3   0.134056D+01  0.125155D+01 -0.196982D+01  0.673177D+00  0.162066D+01
                91            92            93            94            95 
      1  -0.371641D+00  0.171147D+01  0.215764D+00  0.423238D+01 -0.535310D+00
      2   0.171147D+01 -0.567868D+00 -0.195981D+00 -0.535310D+00  0.492746D+01
      3   0.215764D+00 -0.195981D+00  0.281908D+00 -0.891256D+00 -0.522327D+00
                96            97            98            99           100 
      1  -0.891256D+00 -0.671246D-01 -0.248118D+00  0.632709D+00 -0.121186D+01
      2  -0.522327D+00 -0.248118D+00 -0.391504D+00  0.549780D+00  0.641289D+00
      3   0.109642D+01  0.632709D+00  0.549780D+00 -0.773788D+00 -0.154934D+01
               101           102           103           104           105 
      1   0.641289D+00 -0.154934D+01  0.201617D+00 -0.591397D+00  0.108795D+00
      2  -0.132566D+01  0.540824D+00 -0.591397D+00  0.188998D+00 -0.568064D+00
      3   0.540824D+00 -0.202170D+01  0.108795D+00 -0.568064D+00  0.764361D-01
               106           107           108           109           110 
      1  -0.242860D+01  0.244254D+00 -0.182658D+01 -0.770267D+00  0.165375D+01
      2   0.244254D+00 -0.194340D+01  0.110024D+01  0.165375D+01 -0.268669D+01
      3  -0.182658D+01  0.110024D+01 -0.441283D+01  0.348639D+00 -0.579192D+00
               111           112           113           114           115 
      1   0.348639D+00  0.207198D+01 -0.234399D+01 -0.712567D+00  0.100667D+01
      2  -0.579192D+00 -0.234399D+01  0.650766D+01  0.171784D+01 -0.105411D+01
      3  -0.631084D+00 -0.712567D+00  0.171784D+01  0.150823D+01 -0.802638D+00
               116           117           118           119           120 
      1  -0.105411D+01 -0.802638D+00  0.153453D+01 -0.821237D+00 -0.405325D+00
      2   0.331814D+01  0.179323D+01 -0.821237D+00  0.142246D+01  0.848587D+00
      3   0.179323D+01  0.155851D+01 -0.405325D+00  0.848587D+00  0.130946D+01
               121           122           123           124           125 
      1  -0.191703D+01  0.738371D+00  0.446644D+00 -0.563692D+00  0.397392D+00
      2   0.738371D+00 -0.354189D+01 -0.195010D+01  0.397392D+00 -0.152640D+01
      3   0.446644D+00 -0.195010D+01 -0.219696D+01  0.318258D+00 -0.103673D+01
               126 
      1   0.318258D+00
      2  -0.103673D+01
      3  -0.196273D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.536721D+01 -0.965045D+00  0.183481D+01 -0.963530D-01 -0.590959D+00
      2   0.733059D+01  0.285387D+01  0.121647D+01  0.518643D+01  0.482595D+01
      3  -0.693863D+01  0.365069D+00  0.302924D+01  0.654156D+01  0.553250D+01
                 6             7             8             9            10 
      1  -0.443560D+01  0.166531D+01 -0.263526D+01  0.351091D+01  0.440457D+01
      2  -0.423283D+01 -0.244317D+01 -0.408708D+01 -0.287073D+01 -0.393966D+01
      3  -0.550403D+01  0.147019D+01 -0.441137D+01  0.266950D+01  0.145384D+01
                11            12            13            14            15 
      1   0.732302D+00  0.116641D+00  0.593370D+00 -0.907277D+00  0.873327D+00
      2  -0.336161D+01  0.274941D+01 -0.581916D+01 -0.214603D+01 -0.756443D+00
      3  -0.458378D+01 -0.115559D+01  0.173644D+01  0.162107D+01  0.113557D+01
                16            17            18            19            20 
      1   0.636622D+00  0.586152D+01 -0.801369D+00 -0.118240D+01  0.261615D+01
      2  -0.230921D+01 -0.109886D+01 -0.447762D+00 -0.899496D+01  0.165130D+01
      3   0.181706D+01  0.160921D+01 -0.715693D+00  0.482448D+01 -0.367637D+01
                21            22            23            24            25 
      1   0.429562D+00  0.355662D+01  0.166870D+01  0.810847D+01 -0.157543D+01
      2  -0.271067D+01 -0.165278D+01  0.122743D+01  0.178163D+01 -0.158610D+02
      3  -0.303822D+00 -0.553913D+01 -0.926384D+01 -0.266382D+01 -0.672403D-01
                26            27            28            29            30 
      1   0.823568D+01 -0.159288D+01  0.126974D+01 -0.343213D+01 -0.227286D+01
      2   0.288568D+01  0.700554D+01  0.143768D+01 -0.162311D+01  0.713219D+01
      3  -0.283280D+01  0.105393D-01  0.260178D+01 -0.121091D+02  0.398175D+00
                31            32            33            34            35 
      1  -0.289989D+01  0.355986D+01 -0.340737D+01  0.350646D+00  0.271862D+01
      2  -0.188811D+01  0.115811D+01 -0.338230D+00  0.512314D+01 -0.507031D+00
      3  -0.787044D+01  0.126887D+02  0.112811D+01 -0.435119D+00  0.228818D+01
                36            37            38            39            40 
      1   0.752310D+00 -0.147860D+01  0.302677D+01 -0.179934D+01  0.104711D+01
      2  -0.566645D+01 -0.620858D+00  0.393258D+01  0.100065D+02  0.205505D+01
      3  -0.146000D+01  0.493955D+01 -0.789949D+01 -0.268552D+01 -0.342728D+01
                41            42            43            44            45 
      1  -0.412553D+01 -0.445546D+01 -0.296529D+00  0.426812D+01 -0.481843D+01
      2  -0.211387D+01 -0.191294D+01 -0.580578D+00  0.977074D-01  0.794739D+01
      3   0.448990D+01  0.123920D+01 -0.113344D+01 -0.212388D+00  0.551405D+00
                46            47            48            49            50 
      1  -0.153704D+01 -0.244541D+01 -0.553466D+01 -0.310040D+01  0.844051D+01
      2   0.719361D+00 -0.163626D+01  0.498282D+01  0.919525D+00  0.139257D+00
      3   0.207564D+01 -0.810420D+01  0.241119D+01  0.283483D+01  0.401394D+01
                51            52            53            54            55 
      1  -0.416745D+01 -0.634462D+01  0.516032D+01 -0.178719D+01  0.159909D+00
      2   0.677926D+00 -0.236686D+01  0.115677D+01  0.423196D+00  0.185848D+01
      3   0.170088D+01  0.846633D+00  0.266988D+01  0.522965D+01  0.161687D+01
                56            57            58            59            60 
      1   0.186335D+00  0.153486D+01  0.334935D+00 -0.225302D+01 -0.119241D+02
      2  -0.734919D+00  0.334316D+01  0.320476D+01 -0.422502D+00 -0.386336D+01
      3  -0.211011D+01  0.445696D+00  0.133979D+02  0.153428D+02 -0.229782D+00
                61            62            63            64            65 
      1   0.732698D+00  0.502116D+00  0.528370D+00 -0.908948D+00  0.137505D+00
      2   0.533727D+00 -0.459950D+01 -0.660313D+00 -0.251716D+00 -0.502522D-01
      3   0.370325D+00 -0.353407D-01  0.397281D+01  0.998063D-01 -0.576957D+00
                66            67            68            69            70 
      1  -0.270225D+00 -0.112889D+00  0.162307D+01 -0.315179D+00 -0.281795D+00
      2  -0.632716D+00  0.598458D+00 -0.342008D+00 -0.146672D+00 -0.349119D+01
      3   0.926800D+00  0.112001D+01  0.134190D+00  0.239114D+00  0.842012D+00
                71            72            73            74            75 
      1   0.295529D+01 -0.238087D+01 -0.116685D+00 -0.163045D+00  0.852886D-02
      2  -0.465908D+00 -0.214369D+01 -0.235879D+01  0.161151D+00 -0.475813D+00
      3  -0.630394D-01  0.640376D+00 -0.131268D+01 -0.505162D+00 -0.395583D+00
                76            77            78            79            80 
      1  -0.749147D+00 -0.523233D+01 -0.748420D+00  0.183186D+00  0.277635D+01
      2   0.151664D+01 -0.332325D+01  0.467107D+01 -0.180409D+01  0.326835D+01
      3   0.145961D+01 -0.933923D+01  0.447070D+01 -0.695071D+00  0.413304D+01
                81            82            83            84            85 
      1  -0.185198D-01  0.210129D+01 -0.186651D+01 -0.188565D+00 -0.147392D+01
      2  -0.453714D+01  0.219124D+01 -0.383498D+00  0.335817D+01 -0.192909D+01
      3  -0.400363D+01  0.406800D+01 -0.523473D+01 -0.186463D+01 -0.224192D+01
                86            87            88            89            90 
      1   0.222446D+01  0.262804D+00 -0.693450D+00  0.230528D+01  0.347221D+00
      2  -0.690480D+00 -0.211935D+01  0.499883D+00 -0.562227D+00 -0.126775D+01
      3   0.455949D+01  0.262400D+01 -0.108707D+01  0.251654D+01  0.134451D+01
                91            92            93            94            95 
      1  -0.165388D+01  0.256812D+01 -0.107157D+01  0.274625D+01 -0.447710D+01
      2  -0.177860D+01  0.143963D+01 -0.789938D+00  0.164261D+01 -0.284495D+01
      3  -0.334030D+01  0.648817D+01  0.557901D+00  0.992715D+01 -0.172063D+02
                96            97            98            99           100 
      1  -0.521621D+00 -0.965077D+00  0.125955D+01  0.529257D+00  0.351984D+01
      2   0.265500D+01 -0.163483D+01  0.156879D+01 -0.111265D+00 -0.122152D+01
      3   0.250132D+00  0.628647D-02 -0.372480D+00  0.205735D+00 -0.283624D+01
               101           102           103           104           105 
      1   0.111922D+00  0.510825D+01  0.666414D+00  0.171479D+01 -0.206090D+00
      2   0.128628D+00  0.769212D-02 -0.494432D+00 -0.801372D+00 -0.368561D+00
      3  -0.172536D+00 -0.324980D+01  0.380598D+00 -0.157469D+01  0.709464D-01
               106           107           108           109           110 
      1   0.477531D+01 -0.115850D-01  0.894944D+01 -0.601919D+00  0.170404D+01
      2  -0.241237D+01 -0.496138D+00  0.219355D+00  0.367665D+00  0.716619D-01
      3  -0.579768D+01 -0.385205D+00 -0.397994D+01 -0.207413D+01  0.236215D+01
               111           112           113           114           115 
      1   0.206102D+01  0.252988D+01 -0.413330D+01 -0.467045D+01  0.214786D+01
      2   0.373223D+00 -0.323097D+00  0.999389D-01 -0.520653D+00 -0.955231D+00
      3   0.647454D+00  0.613082D+01 -0.389550D+01 -0.191291D+01  0.300323D+01
               116           117           118           119           120 
      1  -0.339551D+01 -0.377275D+01  0.139134D+01 -0.221101D+01  0.435436D-01
      2   0.577022D-01 -0.402583D+00  0.383088D+01 -0.299516D+01 -0.304377D+01
      3  -0.189672D+01 -0.190070D+01 -0.527987D+01  0.387907D+01  0.178481D+01
               121           122           123           124           125 
      1  -0.161178D+01  0.303413D+01  0.904646D-01 -0.232869D+00  0.187744D+01
      2  -0.301681D+01  0.523377D+01  0.447341D+01 -0.234582D+01  0.267981D+01
      3   0.559748D+01 -0.700105D+01 -0.397838D+01  0.859892D+00 -0.300750D+01
               126 
      1   0.816159D-02
      2   0.394247D+01
      3  -0.256456D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.737969D+01  0.110783D+02  0.669241D+01  0.131028D+02  0.104939D+01
      2   0.274216D+01 -0.769525D+01 -0.256630D+01 -0.949587D+01 -0.942885D+00
      3   0.463752D+01 -0.338302D+01 -0.412611D+01 -0.360691D+01 -0.106508D+00
      4   0.133917D+02 -0.261436D+01 -0.648467D+01 -0.451599D+01 -0.273014D+01
      5   0.551499D+01 -0.920888D+01 -0.741124D+01 -0.115116D+02  0.107197D+02
      6  -0.388468D+01 -0.697412D-01  0.822508D+00  0.303629D+01  0.758834D+01
                 6             7             8             9            10 
      1  -0.992354D+01  0.248431D+01 -0.843667D+01 -0.482813D+01 -0.297745D+01
      2   0.729707D+01 -0.269821D+01  0.225069D+01  0.309273D+01  0.615221D+01
      3   0.262647D+01  0.213898D+00  0.618598D+01  0.173541D+01 -0.317476D+01
      4   0.883820D+01 -0.891571D+01  0.538934D+01 -0.509029D+01 -0.246065D+01
      5  -0.386531D+01 -0.162406D+02 -0.570284D+01 -0.256847D+01 -0.589156D-01
      6  -0.918341D+01 -0.162891D+01 -0.118129D+02  0.302230D+01  0.482378D+00
                11            12            13            14            15 
      1  -0.620983D+00  0.332549D+01 -0.458305D+01  0.367857D+01  0.169672D+01
      2   0.834523D+00  0.288419D+01  0.296618D+01 -0.609588D+01  0.244746D+01
      3  -0.213540D+00 -0.620968D+01  0.161686D+01  0.241731D+01 -0.414418D+01
      4   0.381384D+01  0.548412D+00 -0.461786D+01 -0.209282D+01 -0.404545D+00
      5   0.248994D+01  0.228776D+01  0.513132D+01 -0.129717D+01 -0.102762D+01
      6  -0.143178D+01 -0.247205D+01 -0.607551D+00  0.719866D+00 -0.282343D+01
                16            17            18            19            20 
      1  -0.775293D+00  0.289263D+00  0.127029D+02 -0.729745D+01 -0.659104D+01
      2   0.221733D+01  0.985630D+01  0.966557D+01  0.229912D+01  0.568713D+01
      3  -0.144204D+01 -0.101456D+02 -0.223684D+02  0.499833D+01  0.903914D+00
      4   0.361711D+01 -0.190576D+01 -0.118519D+01 -0.506003D+01 -0.277217D+01
      5   0.856778D-01  0.101668D+01 -0.104177D+01  0.453625D+01  0.259218D+01
      6  -0.988176D+00 -0.223798D+01 -0.922554D+01  0.743884D+00  0.179026D+00
                21            22            23            24            25 
      1  -0.846716D+00 -0.193537D+01  0.145346D+02 -0.168591D+01  0.637584D+01
      2  -0.653799D+01  0.462522D+01 -0.266096D+02 -0.268518D+01 -0.645634D+01
      3   0.738470D+01 -0.268985D+01  0.120750D+02  0.437110D+01  0.804970D-01
      4   0.206133D+01 -0.155591D+02  0.183897D+02 -0.228425D+01  0.503741D+01
      5  -0.421278D+01  0.303501D+01 -0.505761D+01  0.110256D+01  0.160402D+01
      6  -0.133239D+01 -0.204732D+01  0.367016D+01 -0.123400D+02  0.169045D+01
                26            27            28            29            30 
      1   0.240378D+01 -0.250770D+01  0.414754D+02  0.466504D+01 -0.459540D+01
      2  -0.398781D+00 -0.383168D+01 -0.263178D+02 -0.686154D+00  0.701247D+01
      3  -0.200500D+01  0.633938D+01 -0.151576D+02 -0.397888D+01 -0.241707D+01
      4   0.207527D+01  0.201908D+01  0.116144D+02  0.120318D+02 -0.210577D+01
      5   0.924009D+00  0.729178D+01 -0.879626D+01 -0.136892D+01  0.140549D+02
      6   0.208814D+01  0.307476D+01 -0.492703D+00 -0.128593D+01  0.333215D+01
                31            32            33            34            35 
      1  -0.455285D+01  0.777869D+01  0.161919D+01 -0.502963D+01 -0.104928D+01
      2   0.568140D+01 -0.338395D+01 -0.416934D+00  0.589346D+01  0.581049D+00
      3  -0.112855D+01 -0.439474D+01 -0.120226D+01 -0.863833D+00  0.468231D+00
      4   0.124044D+02 -0.179702D+01 -0.142965D+01 -0.358876D+01 -0.189165D+01
      5   0.141564D+01 -0.198239D+01  0.579092D+00  0.134349D+02  0.380152D+01
      6  -0.160104D+01  0.921658D+00  0.698743D+01  0.596402D+00  0.495436D+01
                36            37            38            39            40 
      1   0.371322D+01  0.200903D+02 -0.436808D+01  0.898905D+00 -0.595454D+01
      2  -0.103728D+02 -0.118506D+02  0.496972D+01 -0.331816D+01  0.583029D+01
      3   0.665963D+01 -0.823967D+01 -0.601642D+00  0.241925D+01  0.124257D+00
      4   0.274832D+01  0.436059D+01  0.991934D+01  0.368082D+01  0.899166D+01
      5  -0.116603D+02  0.100860D+02  0.233180D+01  0.126295D+02  0.231614D+01
      6  -0.179916D+01  0.253373D-01  0.689767D+01  0.550609D+01  0.388863D+01
                41            42            43            44            45 
      1   0.714793D+01  0.421907D+01  0.508298D+01  0.532624D+01  0.159058D+01
      2  -0.174867D+01 -0.322566D+01 -0.439274D+01 -0.190545D+01 -0.138665D+02
      3  -0.539926D+01 -0.993405D+00 -0.690242D+00 -0.342079D+01  0.122760D+02
      4  -0.812302D+00  0.882033D+00  0.699126D+01  0.251804D+01  0.377323D+01
      5   0.197594D+01 -0.170042D+01  0.180539D+02  0.413017D+01  0.173779D+02
      6  -0.431984D+01  0.219675D+01  0.440088D+01  0.690586D+01  0.295903D+01
                46            47            48            49            50 
      1   0.109441D+02 -0.779536D+01 -0.184551D+01 -0.485004D+01 -0.910341D+01
      2  -0.780569D+01  0.139569D+02  0.395451D+01  0.106862D+02  0.118031D+02
      3  -0.313839D+01 -0.616154D+01 -0.210900D+01 -0.583617D+01 -0.269966D+01
      4   0.232090D+01 -0.272267D+01  0.221239D+01  0.273768D+01  0.102719D+02
      5  -0.207719D+01 -0.433179D+00  0.913847D+00 -0.150521D+01  0.234682D+01
      6   0.173958D+01  0.260532D+01  0.972662D+01  0.319899D+01 -0.136561D+02
                51            52            53            54            55 
      1   0.657892D+01 -0.333027D+01  0.806779D+01 -0.156715D+01  0.514263D+01
      2  -0.109647D+02  0.672758D+01 -0.157648D+02 -0.826711D+00  0.147542D+01
      3   0.438579D+01 -0.339731D+01  0.769701D+01  0.239386D+01 -0.661804D+01
      4   0.237490D+01  0.129191D+01  0.368725D+01  0.893675D+01 -0.944561D+01
      5   0.121737D+01  0.197914D+01  0.181258D+01 -0.365719D+01  0.243935D+01
      6   0.443546D+01  0.923367D+01  0.219594D+00  0.230621D+01 -0.126080D+01
                56            57            58            59            60 
      1  -0.430059D+01  0.127340D-01 -0.630391D+01 -0.290491D+02  0.334536D+01
      2  -0.421016D+00  0.969770D+00 -0.917324D+00  0.517506D+02 -0.100459D+01
      3   0.472160D+01 -0.982504D+00  0.722123D+01 -0.227015D+02 -0.234077D+01
      4   0.156196D+02 -0.185696D+01  0.201021D+02 -0.330816D+02  0.412156D+01
      5  -0.274477D+01  0.584019D+01 -0.177880D+01  0.759000D+01 -0.688462D+01
      6   0.155832D+01 -0.236433D+01  0.305381D+01 -0.531954D+01  0.176218D+02
                61            62            63            64            65 
      1   0.425897D+00  0.101835D+01 -0.653789D+01 -0.127989D+00 -0.126362D+01
      2   0.130440D+01 -0.772111D+00  0.361485D+01 -0.381470D+01  0.428725D+00
      3  -0.173030D+01 -0.246242D+00  0.292303D+01  0.394269D+01  0.834893D+00
      4  -0.175720D+01  0.193952D+01 -0.772248D+01  0.725023D+00  0.204841D+01
      5   0.585417D+01 -0.820391D+01  0.285030D+01  0.129557D+01  0.115616D+01
      6  -0.241588D+01  0.144764D+02 -0.310091D+01  0.209467D+01  0.157423D+01
                66            67            68            69            70 
      1  -0.249791D+01 -0.172505D+00 -0.504276D+01 -0.301153D+01 -0.145234D+01
      2  -0.173956D+01 -0.430219D+00  0.107442D+01  0.743217D+00 -0.891119D+00
      3   0.423747D+01  0.602723D+00  0.396834D+01  0.226831D+01  0.234346D+01
      4   0.178369D+01  0.235686D+01  0.243750D+00  0.300060D+00  0.662346D+00
      5   0.665943D+01  0.317546D+00  0.548662D+00  0.306687D+00  0.558783D+01
      6   0.172296D+01  0.119638D+01  0.386976D+01  0.823748D+01  0.998069D+00
                71            72            73            74            75 
      1  -0.480681D+01 -0.200407D+02  0.973644D+00  0.171745D+01 -0.361630D+01
      2  -0.918022D+00 -0.168735D+02  0.458347D-01 -0.265260D+00  0.159386D+01
      3   0.572483D+01  0.369142D+02 -0.101948D+01 -0.145219D+01  0.202244D+01
      4   0.608440D+00  0.126416D+01  0.147646D+01  0.401974D+01 -0.141693D+01
      5   0.526347D-01  0.150345D+01 -0.301705D+01 -0.126676D+01  0.268697D+01
      6   0.784750D+01  0.135559D+02 -0.225350D+01 -0.336376D+00 -0.624500D-01
                76            77            78            79            80 
      1   0.289958D+01 -0.674321D+01  0.588411D+01 -0.254176D+01  0.503703D+01
      2  -0.105459D+01  0.914331D+01 -0.270951D+01  0.215070D+01 -0.130283D+01
      3  -0.184499D+01 -0.240010D+01 -0.317459D+01  0.391058D+00 -0.373420D+01
      4   0.716969D+01  0.154165D+02 -0.781074D+01 -0.236602D+01 -0.644935D+01
      5  -0.369947D+01 -0.917980D+01  0.100610D+02  0.558080D+01  0.789226D+01
      6  -0.257038D+01 -0.150145D+02  0.125056D+02  0.161734D+01  0.112988D+02
                81            82            83            84            85 
      1  -0.623756D+01  0.299578D+02 -0.834982D+01 -0.813840D+01 -0.130299D+02
      2  -0.160521D+01 -0.177858D+02  0.429578D+01  0.697413D+01  0.734324D+01
      3   0.784278D+01 -0.121721D+02  0.405404D+01  0.116426D+01  0.568665D+01
      4   0.644505D+01 -0.105463D+02  0.898970D+01  0.413430D+01  0.110359D+02
      5  -0.102515D+02 -0.161094D+02  0.573565D+01  0.125406D+02  0.872217D+01
      6  -0.117669D+02  0.294450D+01 -0.270485D+01 -0.115678D+01 -0.339016D+01
                86            87            88            89            90 
      1   0.551972D+01  0.349149D+01 -0.674973D+01  0.150181D+01  0.495575D+01
      2  -0.144781D+01 -0.368446D+01  0.677456D+01 -0.187095D+01 -0.672050D+01
      3  -0.407191D+01  0.192974D+00 -0.248297D-01  0.369131D+00  0.176475D+01
      4  -0.106325D+02 -0.589677D+01  0.337130D+01 -0.421289D+01 -0.396021D+01
      5  -0.709896D+01 -0.733320D+01  0.130974D+02 -0.454837D+01 -0.100912D+02
      6   0.311097D+01  0.385374D+01 -0.181030D+01  0.408158D+01  0.243540D+01
                91            92            93            94            95 
      1  -0.568123D+01  0.299476D+01  0.622196D+00  0.132014D+02 -0.473331D+01
      2   0.652541D+01 -0.608866D+00 -0.131804D+01 -0.846390D+01  0.752326D+01
      3  -0.844186D+00 -0.238590D+01  0.695844D+00 -0.473747D+01 -0.278995D+01
      4   0.449512D+01  0.150791D+01 -0.249766D+00  0.621216D+01  0.143199D+02
      5   0.154747D+01 -0.104992D+01 -0.100899D+01 -0.374608D+01 -0.112791D+01
      6  -0.394579D+00 -0.215159D+00  0.199107D+01 -0.126390D+01 -0.354382D+01
                96            97            98            99           100 
      1  -0.126771D+01  0.979629D+00  0.596724D+00 -0.947267D+00  0.112619D+01
      2   0.128134D+01 -0.594240D+00 -0.218762D+00 -0.189986D+00 -0.662077D+00
      3  -0.136285D-01 -0.385389D+00 -0.377962D+00  0.113725D+01 -0.464108D+00
      4  -0.315835D+01 -0.720587D+00 -0.167115D+01  0.256857D+01 -0.473338D+01
      5   0.492360D+01  0.226372D+01  0.202687D+01 -0.141398D+01  0.414304D+01
      6   0.154640D+01  0.160154D+01  0.249086D+01 -0.194535D+01 -0.499602D+01
               101           102           103           104           105 
      1   0.211858D+01  0.468920D+00  0.494433D+00 -0.587914D+00  0.931138D+00
      2  -0.413369D+01 -0.152322D+01 -0.180280D+01  0.129661D+01 -0.197510D+01
      3   0.201511D+01  0.105430D+01  0.130837D+01 -0.708698D+00  0.104396D+01
      4   0.517382D+01 -0.524148D+01  0.305861D+01 -0.165414D+01  0.152032D+01
      5  -0.146902D+01  0.494897D+01 -0.398648D+00  0.159331D+01 -0.848182D+00
      6   0.270063D+01 -0.804390D+01  0.143499D+01 -0.151768D+01  0.224601D+01
               106           107           108           109           110 
      1   0.663839D+00  0.376615D+01 -0.360964D+01 -0.126392D+01  0.498671D+01
      2  -0.265850D+01 -0.500044D+01 -0.369724D+01  0.548582D+01 -0.120556D+02
      3   0.199466D+01  0.123430D+01  0.730687D+01 -0.422190D+01  0.706890D+01
      4  -0.743858D+01  0.379702D+01 -0.690601D+01 -0.545996D+01  0.106669D+02
      5   0.473881D+01 -0.218370D+01  0.736539D+01 -0.150023D+01  0.181675D+01
      6  -0.671643D+01  0.504445D+01 -0.149609D+02  0.297122D+01 -0.459807D+01
               111           112           113           114           115 
      1   0.930958D+00  0.407929D+01 -0.162043D+02 -0.471640D+01  0.190667D+01
      2  -0.221553D+01 -0.984881D+01  0.317208D+02  0.855447D+01 -0.380736D+01
      3   0.128457D+01  0.576951D+01 -0.155166D+02 -0.383808D+01  0.190068D+01
      4   0.246784D+01  0.991270D+01 -0.135041D+02 -0.423120D+01  0.385438D+01
      5   0.252821D+01  0.724635D+00 -0.226354D+01 -0.156309D+01  0.234100D+01
      6  -0.347761D+01 -0.469272D+01  0.127779D+02  0.852376D+01 -0.450603D+01
               116           117           118           119           120 
      1  -0.854641D+01 -0.548775D+01 -0.485736D+01  0.599920D+01  0.477547D+01
      2   0.138341D+02  0.642294D+01  0.344821D+01 -0.444219D+01 -0.226356D+01
      3  -0.528765D+01 -0.935189D+00  0.140915D+01 -0.155701D+01 -0.251191D+01
      4  -0.662540D+01 -0.428371D+01 -0.475449D+00 -0.192702D+01 -0.623202D+00
      5  -0.234751D+01 -0.220034D+01 -0.863421D+00  0.328974D+00 -0.142539D+01
      6   0.123434D+02  0.890783D+01  0.228070D+01 -0.487328D+01 -0.419188D+01
               121           122           123           124           125 
      1   0.746946D+01 -0.107481D+02 -0.643423D+01  0.386643D+01 -0.444130D+01
      2  -0.484853D+01  0.109231D+02  0.488927D+01 -0.166297D+01  0.235671D+01
      3  -0.262093D+01 -0.175001D+00  0.154497D+01 -0.220347D+01  0.208459D+01
      4   0.804904D+00  0.786584D+01  0.431858D+01 -0.388654D-01  0.274131D+01
      5   0.977315D+00  0.323289D+01  0.503219D+01  0.171301D+01  0.153250D+01
      6  -0.249588D+01  0.962279D+01  0.722429D+01 -0.186974D+01  0.605470D+01
               126 
      1  -0.521993D+01
      2   0.116688D+01
      3   0.405304D+01
      4   0.139272D+01
      5   0.363606D+01
      6   0.544742D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.163291D+01      0.415044D+01      0.138444D+02
   x         -0.837095D+00     -0.212768D+01     -0.709719D+01
   y          0.130233D+01      0.331019D+01      0.110416D+02
   z          0.519226D+00      0.131974D+01      0.440218D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.543539D+02      0.805441D+01      0.896174D+01
   aniso      0.123091D+02      0.182403D+01      0.202950D+01
   xx         0.558131D+02      0.827066D+01      0.920234D+01
   yx        -0.712495D-01     -0.105581D-01     -0.117474D-01
   yy         0.598545D+02      0.886952D+01      0.986867D+01
   zx        -0.302624D+01     -0.448443D+00     -0.498960D+00
   zy        -0.963500D+00     -0.142776D+00     -0.158860D+00
   zz         0.473939D+02      0.702306D+01      0.781420D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.582935D+02      0.863820D+01      0.961130D+01
   aniso      0.125268D+02      0.185628D+01      0.206538D+01
   xx         0.600937D+02      0.890497D+01      0.990812D+01
   yx         0.202883D+00      0.300641D-01      0.334508D-01
   yy         0.637548D+02      0.944749D+01      0.105117D+02
   zx        -0.285986D+01     -0.423788D+00     -0.471528D+00
   zy        -0.108999D+01     -0.161520D+00     -0.179716D+00
   zz         0.510319D+02      0.756215D+01      0.841403D+01

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -1.93312426         -1.92897440          1.28743446
     6          0.62221096         -0.59053280          1.25684763
     6          1.38917040          0.02062008         -1.48377381
     8          2.71059711          2.15380868         -1.71961686
     8         -3.86836082         -0.31348698          0.35805374
     7          0.71963309          1.73409401          2.75937971
     8          0.85813757         -1.31393047         -3.24607072
     1          2.06699205         -1.88927780          1.96737703
     1         -1.82015914         -3.67583559          0.19630936
     1         -2.44094419         -2.39242361          3.23112090
     1          2.71121714          2.91437272         -0.02064803
     1         -0.98202627          2.61842280          2.67678729
     1          1.12060494          1.38166812          4.59413738
     1         -3.76565706         -0.31338124         -1.46272959

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.163291D+01      0.415044D+01      0.138444D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.163291D+01      0.415044D+01      0.138444D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.543539D+02      0.805441D+01      0.896174D+01
   aniso      0.123091D+02      0.182403D+01      0.202950D+01
   xx         0.511636D+02      0.758166D+01      0.843573D+01
   yx         0.548842D+01      0.813300D+00      0.904918D+00
   yy         0.538093D+02      0.797371D+01      0.887195D+01
   zx        -0.870754D+00     -0.129032D+00     -0.143568D+00
   zy         0.272254D+01      0.403438D+00      0.448886D+00
   zz         0.580887D+02      0.860786D+01      0.957753D+01

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.582935D+02      0.863820D+01      0.961130D+01
   aniso      0.125268D+02      0.185628D+01      0.206538D+01
   xx         0.554712D+02      0.821998D+01      0.914596D+01
   yx         0.574801D+01      0.851768D+00      0.947720D+00
   yy         0.576894D+02      0.854868D+01      0.951169D+01
   zx        -0.100370D+01     -0.148733D+00     -0.165487D+00
   zy         0.286781D+01      0.424965D+00      0.472837D+00
   zz         0.617199D+02      0.914594D+01      0.101762D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-F16-16\Freq\RwB97XD\Gen\C3H7N1O3\PIERPA\13-Aug-2021\0\\#P
  wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA G
 uess=Read Geom=Check CPHF=RdFreq\\ROA calculations.\\0,1\C,-1.484901,-
 0.302102,0.506335\C,-0.17429,0.470913,0.629509\C,0.994437,-0.392531,0.
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 THEORY:  SUPPOSITION WHICH HAS SCIENTIFIC BASIS,
          BUT NOT EXPERIMENTALLY PROVEN.
 FACT:    A THEORY WHICH HAS BEEN PROVEN BY ENOUGH 
          MONEY TO PAY FOR THE EXPERIMENTS.

                          --  THE WIZARD OF ID
 Job cpu time:       0 days  1 hours 13 minutes 44.0 seconds.
 Elapsed time:       0 days  0 hours  9 minutes 14.6 seconds.
 File lengths (MBytes):  RWF=    129 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Fri Aug 13 10:56:23 2021.
